2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine

C69H85Cl4N13O12S3 — CID 159981146

IUPAC2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine
SMILESCC(C)n1[nH]c(C2CC2)c(C(=O)c2ccc(S(C)(=O)=O)c(Cn3cccn3)c2Cl)c1=O.CC(C)n1[nH]c(C2CC2)cc1=O.CC(C)n1nc(C2CC2)cc1OC(=O)c1ccc(S(C)(=O)=O)c(Cn2cccn2)c1Cl.CCN(CC)CC.CS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1Cn1cccn1
InChIInChI=1S/2C21H23ClN4O4S.C12H10Cl2N2O3S.C9H14N2O.C6H15N/c1-13(2)26-19(11-17(24-26)14-5-6-14)30-21(27)15-7-8-18(31(3,28)29)16(20(15)22)12-25-10-4-9-23-25;1-12(2)26-21(28)17(19(24-26)13-5-6-13)20(27)14-7-8-16(31(3,29)30)15(18(14)22)11-25-10-4-9-23-25;1-20(18,19)10-4-3-8(12(14)17)11(13)9(10)7-16-6-2-5-15-16;1-6(2)11-9(12)5-8(10-11)7-3-4-7;1-4-7(5-2)6-3/h4,7-11,13-14H,5-6,12H2,1-3H3;4,7-10,12-13,24H,5-6,11H2,1-3H3;2-6H,7H2,1H3;5-7,10H,3-4H2,1-2H3;4-6H2,1-3H3
InChIKeyLCKSEVZGEFNJRA-UHFFFAOYSA-N
MW1526.53 g/mol
LogP12.38
Rot. Bonds23

About 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine

2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine (PubChem CID 159981146) has the molecular formula C69H85Cl4N13O12S3 and a molecular weight of 1526.53 g/mol. Its IUPAC name is 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine.

Molecular Properties

Compound Name2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine
PubChem CID159981146
Molecular FormulaC69H85Cl4N13O12S3
Molecular Weight1526.53 g/mol
Exact Mass1523.44
IUPAC Name2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine
SMILESCC(C)n1[nH]c(C2CC2)c(C(=O)c2ccc(S(C)(=O)=O)c(Cn3cccn3)c2Cl)c1=O.CC(C)n1[nH]c(C2CC2)cc1=O.CC(C)n1nc(C2CC2)cc1OC(=O)c1ccc(S(C)(=O)=O)c(Cn2cccn2)c1Cl.CCN(CC)CC.CS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1Cn1cccn1
InChIInChI=1S/2C21H23ClN4O4S.C12H10Cl2N2O3S.C9H14N2O.C6H15N/c1-13(2)26-19(11-17(24-26)14-5-6-14)30-21(27)15-7-8-18(31(3,28)29)16(20(15)22)12-25-10-4-9-23-25;1-12(2)26-21(28)17(19(24-26)13-5-6-13)20(27)14-7-8-16(31(3,29)30)15(18(14)22)11-25-10-4-9-23-25;1-20(18,19)10-4-3-8(12(14)17)11(13)9(10)7-16-6-2-5-15-16;1-6(2)11-9(12)5-8(10-11)7-3-4-7;1-4-7(5-2)6-3/h4,7-11,13-14H,5-6,12H2,1-3H3;4,7-10,12-13,24H,5-6,11H2,1-3H3;2-6H,7H2,1H3;5-7,10H,3-4H2,1-2H3;4-6H2,1-3H3
InChIKeyLCKSEVZGEFNJRA-UHFFFAOYSA-N
XLogP12.38
TPSA312.96 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.53
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine with MolForge

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Related Compounds

4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one
CID 130204366
2-chloro-3-[(4-methylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl chloride;4-[2-chloro-3-[(4-methylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;N,N-diethylethanamine;2,5-dimethyl-1H-pyrazol-3-one;(2,5-dimethylpyrazol-3-yl) 2-chloro-3-[(4-methylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
CID 158953335
(2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate
CID 134381175
(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
CID 130199025
[4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate
CID 147863983
(3-cyclopropyl-1-ethylpyrazol-5-yl) 2,3-dichlorobenzoate
CID 140993966
[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357236
5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one
CID 59862092
2-chloro-3-[[cyclopropanecarbonyl(cyclopropyl)amino]methyl]-4-methylsulfonylbenzoyl chloride
CID 175088427
4-(2-chloro-4-methylsulfonyl-3-pyrazol-1-ylbenzoyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 141425631
3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride
CID 130204965
[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid
CID 174593749

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine?
The IUPAC name of 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine (CID 159981146) is 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine.
What is the SMILES notation for 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine?
The canonical SMILES for 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine is CC(C)n1[nH]c(C2CC2)c(C(=O)c2ccc(S(C)(=O)=O)c(Cn3cccn3)c2Cl)c1=O.CC(C)n1[nH]c(C2CC2)cc1=O.CC(C)n1nc(C2CC2)cc1OC(=O)c1ccc(S(C)(=O)=O)c(Cn2cccn2)c1Cl.CCN(CC)CC.CS(=O)(=O)c1ccc(C(=O)Cl)c(Cl)c1Cn1cccn1.
What is the InChIKey of 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine?
The InChIKey is LCKSEVZGEFNJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H23ClN4O4S.C12H10Cl2N2O3S.C9H14N2O.C6H15N/c1-13(2)26-19(11-17(24-26)14-5-6-14)30-21(27)15-7-8-18(31(3,28)29)16(20(15)22)12-25-10-4-9-23-25;1-12(2)26-21(28)17(19(24-26)13-5-6-13)20(27)14-7-8-16(31(3,29)30)15(18(14)22)11-25-10-4-9-23-25;1-20(18,19)10-4-3-8(12(14)17)11(13)9(10)7-16-6-2-5-15-16;1-6(2)11-9(12)5-8(10-11)7-3-4-7;1-4-7(5-2)6-3/h4,7-11,13-14H,5-6,12H2,1-3H3;4,7-10,12-13,24H,5-6,11H2,1-3H3;2-6H,7H2,1H3;5-7,10H,3-4H2,1-2H3;4-6H2,1-3H3.
What are the key properties of 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine?
2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine has a molecular weight of 1526.53 g/mol, XLogP of 12.38, 23 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine is sourced from PubChem (CID 159981146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).