4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

C16H19N3O4S — CID 57424944

IUPAC4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1NC1CC1
InChIInChI=1S/C16H19N3O4S/c1-9-11(15(20)12-8-17-19(2)16(12)21)6-7-13(24(3,22)23)14(9)18-10-4-5-10/h6-8,10,17-18H,4-5H2,1-3H3
InChIKeyQKDGUXDRANUNOB-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.23
Rot. Bonds5

About 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one

4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 57424944) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID57424944
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1NC1CC1
InChIInChI=1S/C16H19N3O4S/c1-9-11(15(20)12-8-17-19(2)16(12)21)6-7-13(24(3,22)23)14(9)18-10-4-5-10/h6-8,10,17-18H,4-5H2,1-3H3
InChIKeyQKDGUXDRANUNOB-UHFFFAOYSA-N
XLogP1.23
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid
CID 57424945
4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 21183194
2-methyl-4-[2-methyl-4-methylsulfonyl-3-(1,2-oxazol-3-yl)benzoyl]-1H-pyrazol-3-one
CID 156789502
4-[3-[2-methoxyethyl(methyl)amino]-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 59821807
1-[2-chloro-3-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-6-methylsulfonylphenyl]-1,3-diethyl-3-methylurea
CID 69063738
2-methyl-4-(8-methylsulfonyl-3a,4-dihydro-3H-indeno[1,2-c][1,2]oxazole-5-carbonyl)-1H-pyrazol-3-one
CID 11485223
2-ethyl-4-[3-(2-methoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
CID 57436565
2-methyl-4-[4-methylsulfonyl-2-(methylsulfonylmethyl)-3-pyrrol-1-ylbenzoyl]-1H-pyrazol-3-one
CID 58819862
4-[3-(2,2-diethoxyethylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-ethyl-1H-pyrazol-3-one
CID 67197020
4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)-2-methyl-1H-pyrazol-3-one
CID 23363318
4-(2-methyl-4-methylsulfonyl-3-morpholin-4-ylbenzoyl)-2-propan-2-yl-1H-pyrazol-3-one
CID 11373159
4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-propyl-1H-pyrazol-3-one
CID 66884194

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one (CID 57424944) is 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1NC1CC1.
What is the InChIKey of 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is QKDGUXDRANUNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-9-11(15(20)12-8-17-19(2)16(12)21)6-7-13(24(3,22)23)14(9)18-10-4-5-10/h6-8,10,17-18H,4-5H2,1-3H3.
What are the key properties of 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one?
4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 349.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 57424944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).