4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one

C20H25ClN2O5S — CID 130204366

IUPAC4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one
SMILESCCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C(C)C)c2=O)c1Cl
InChIInChI=1S/C20H25ClN2O5S/c1-5-28-10-14-15(29(4,26)27)9-8-13(17(14)21)19(24)16-18(12-6-7-12)22-23(11(2)3)20(16)25/h8-9,11-12,22H,5-7,10H2,1-4H3
InChIKeyUJITWMLMTHFJMT-UHFFFAOYSA-N
MW440.95 g/mol
LogP3.46
Rot. Bonds8

About 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one

4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one (PubChem CID 130204366) has the molecular formula C20H25ClN2O5S and a molecular weight of 440.95 g/mol. Its IUPAC name is 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one
PubChem CID130204366
Molecular FormulaC20H25ClN2O5S
Molecular Weight440.95 g/mol
Exact Mass440.12
IUPAC Name4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one
SMILESCCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C(C)C)c2=O)c1Cl
InChIInChI=1S/C20H25ClN2O5S/c1-5-28-10-14-15(29(4,26)27)9-8-13(17(14)21)19(24)16-18(12-6-7-12)22-23(11(2)3)20(16)25/h8-9,11-12,22H,5-7,10H2,1-4H3
InChIKeyUJITWMLMTHFJMT-UHFFFAOYSA-N
XLogP3.46
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134431671
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
[4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-propan-2-ylpyrazol-5-yl] 3-amino-2-(methyliminomethyl)but-2-enoate
CID 147863983
5-cyclopropyl-4-[2,4-dichloro-3-(cyclopropylmethylsulfanyl)benzoyl]-2-methyl-1H-pyrazol-3-one
CID 59862092
methyl 2-chloro-6-methylsulfonyl-3-(3-oxo-2-propan-2-yl-1H-pyrazole-4-carbonyl)benzoate
CID 14801156
2-[2-chloro-4-methylsulfonyl-3-(oxolan-2-ylmethoxymethyl)benzoyl]cyclohexane-1,3-dione;2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 67237279
4-[2-chloro-4-methylsulfonyl-3-(oxetan-2-ylmethoxy)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 23282348
[3-chloro-4-(5-cyclopropyl-2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-(2-methoxyethylsulfinyl)phenyl]methanesulfinic acid
CID 174593749
1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one
CID 22328493
6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine;2-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]cyclohexane-1,3-dione
CID 90133693
[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357253
5-cyclopropyl-2-methyl-4-[2-methyl-3-methylsulfanyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 59862094

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one (CID 130204366) is 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one is CCOCc1c(S(C)(=O)=O)ccc(C(=O)c2c(C3CC3)[nH]n(C(C)C)c2=O)c1Cl.
What is the InChIKey of 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is UJITWMLMTHFJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O5S/c1-5-28-10-14-15(29(4,26)27)9-8-13(17(14)21)19(24)16-18(12-6-7-12)22-23(11(2)3)20(16)25/h8-9,11-12,22H,5-7,10H2,1-4H3.
What are the key properties of 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one?
4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 440.95 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-3-(ethoxymethyl)-4-methylsulfonylbenzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 130204366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).