3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide

C18H23N3O3S — CID 126792982

IUPAC3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCC3(CS(C)(=O)=O)CC3)[nH]n2)cc1C
InChIInChI=1S/C18H23N3O3S/c1-12-4-5-14(8-13(12)2)15-9-16(21-20-15)17(22)19-10-18(6-7-18)11-25(3,23)24/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyWDPNKVOQXASWAB-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.25
Rot. Bonds6

About 3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide

3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 126792982) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID126792982
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCC3(CS(C)(=O)=O)CC3)[nH]n2)cc1C
InChIInChI=1S/C18H23N3O3S/c1-12-4-5-14(8-13(12)2)15-9-16(21-20-15)17(22)19-10-18(6-7-18)11-25(3,23)24/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyWDPNKVOQXASWAB-UHFFFAOYSA-N
XLogP2.25
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 114751786
3-(3,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 20918354
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 74241544
3-(4-methyl-3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117449866
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 6891233
3-(4-fluoro-3-methylphenyl)-N-(2-propan-2-yloxyethyl)-1H-pyrazole-5-carboxamide
CID 110416694
3-(4-methoxyphenyl)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1H-pyrazole-5-carboxamide
CID 71707663
N-[2-(2,4-dichlorophenyl)ethyl]-3-(4-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxamide
CID 110300163
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670
3-(4-methoxy-3-sulfamoylphenyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 50751661
3-(4-fluoro-3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 110307672
N-(2,2-difluoroethyl)-3-(3,4-dimethylphenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide
CID 126813949

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide (CID 126792982) is 3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide is Cc1ccc(-c2cc(C(=O)NCC3(CS(C)(=O)=O)CC3)[nH]n2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is WDPNKVOQXASWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-4-5-14(8-13(12)2)15-9-16(21-20-15)17(22)19-10-18(6-7-18)11-25(3,23)24/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide?
3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-N-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 126792982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).