4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride

C40H37Cl5F4N8O12S2 — CID 159696366

IUPAC4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)c1=O.Cn1cc(Cl)c(C(=O)Cl)n1.Cn1cc(Cl)c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)F)c3Cl)cnn2C)n1
InChIInChI=1S/C20H18Cl2F2N4O6S.C15H15ClF2N2O5S.C5H4Cl2N2O/c1-27-7-13(21)17(26-27)20(30)34-19-11(6-25-28(19)2)18(29)10-4-5-14(35(3,31)32)12(16(10)22)8-33-9-15(23)24;1-20-15(22)9(5-19-20)14(21)8-3-4-11(26(2,23)24)10(13(8)16)6-25-7-12(17)18;1-9-2-3(6)4(8-9)5(7)10/h4-7,15H,8-9H2,1-3H3;3-5,12,19H,6-7H2,1-2H3;2H,1H3
InChIKeyVFBBHTVVOZMHNT-UHFFFAOYSA-N
MW1139.17 g/mol
LogP6.33
Rot. Bonds17

About 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride

4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride (PubChem CID 159696366) has the molecular formula C40H37Cl5F4N8O12S2 and a molecular weight of 1139.17 g/mol. Its IUPAC name is 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride
PubChem CID159696366
Molecular FormulaC40H37Cl5F4N8O12S2
Molecular Weight1139.17 g/mol
Exact Mass1136.04
IUPAC Name4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride
SMILESCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)c1=O.Cn1cc(Cl)c(C(=O)Cl)n1.Cn1cc(Cl)c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)F)c3Cl)cnn2C)n1
InChIInChI=1S/C20H18Cl2F2N4O6S.C15H15ClF2N2O5S.C5H4Cl2N2O/c1-27-7-13(21)17(26-27)20(30)34-19-11(6-25-28(19)2)18(29)10-4-5-14(35(3,31)32)12(16(10)22)8-33-9-15(23)24;1-20-15(22)9(5-19-20)14(21)8-3-4-11(26(2,23)24)10(13(8)16)6-25-7-12(17)18;1-9-2-3(6)4(8-9)5(7)10/h4-7,15H,8-9H2,1-3H3;3-5,12,19H,6-7H2,1-2H3;2H,1H3
InChIKeyVFBBHTVVOZMHNT-UHFFFAOYSA-N
XLogP6.33
TPSA255.50 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.17
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride with MolForge

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Related Compounds

4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134431671
[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate
CID 151227289
1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea
CID 69063738
2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one
CID 58819862
[4-[2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357244
4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 21183194
bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate
CID 141249354
2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one
CID 156789502
(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
CID 130199025
methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate
CID 14801156
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
4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one
CID 130204366

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride?
The IUPAC name of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride (CID 159696366) is 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride?
The canonical SMILES for 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride is Cn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)c1=O.Cn1cc(Cl)c(C(=O)Cl)n1.Cn1cc(Cl)c(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COCC(F)F)c3Cl)cnn2C)n1.
What is the InChIKey of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride?
The InChIKey is VFBBHTVVOZMHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4O6S.C15H15ClF2N2O5S.C5H4Cl2N2O/c1-27-7-13(21)17(26-27)20(30)34-19-11(6-25-28(19)2)18(29)10-4-5-14(35(3,31)32)12(16(10)22)8-33-9-15(23)24;1-20-15(22)9(5-19-20)14(21)8-3-4-11(26(2,23)24)10(13(8)16)6-25-7-12(17)18;1-9-2-3(6)4(8-9)5(7)10/h4-7,15H,8-9H2,1-3H3;3-5,12,19H,6-7H2,1-2H3;2H,1H3.
What are the key properties of 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride?
4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride has a molecular weight of 1139.17 g/mol, XLogP of 6.33, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 159696366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).