1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide

C19H23N5O2S — CID 134407652

IUPAC1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
SMILESCS(=O)c1ccc(Nc2nn(C3(CC#N)CCCCC3)cc2C(N)=O)cc1
InChIInChI=1S/C19H23N5O2S/c1-27(26)15-7-5-14(6-8-15)22-18-16(17(21)25)13-24(23-18)19(11-12-20)9-3-2-4-10-19/h5-8,13H,2-4,9-11H2,1H3,(H2,21,25)(H,22,23)
InChIKeyAQMZLTBVVMEOAD-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.04
Rot. Bonds6

About 1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide

1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide (PubChem CID 134407652) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
PubChem CID134407652
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
SMILESCS(=O)c1ccc(Nc2nn(C3(CC#N)CCCCC3)cc2C(N)=O)cc1
InChIInChI=1S/C19H23N5O2S/c1-27(26)15-7-5-14(6-8-15)22-18-16(17(21)25)13-24(23-18)19(11-12-20)9-3-2-4-10-19/h5-8,13H,2-4,9-11H2,1H3,(H2,21,25)(H,22,23)
InChIKeyAQMZLTBVVMEOAD-UHFFFAOYSA-N
XLogP3.04
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
CID 134407741
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
1-[1-(cyanomethyl)-4-(cyclohexylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89462330
1-[1-(cyanomethyl)-4-[(4-hydroxyphenyl)methyl]cyclohexyl]-3-[4-(difluoromethylsulfinyl)anilino]pyrazole-4-carboxamide;hydrate
CID 157346569
3-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-3-(cyanomethyl)azetidine-1-carboxylic acid
CID 123625273
1-[1-acetyl-3-(cyanomethyl)azetidin-3-yl]-3-anilinopyrazole-4-carboxamide
CID 86729413
1-[4-(cyanomethyl)-1-pyridin-4-ylpiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71535412
3-anilino-1-[4-(cyanomethyl)-1-(2-methoxyacetyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 89462244
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[1-(cyanomethyl)-4-(3-hydroxyazetidin-1-yl)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473471
tert-butyl 4-[4-carbamoyl-3-(pyridin-4-ylamino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536781
tert-butyl 4-[4-carbamoyl-3-(4-methoxycarbonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
CID 71536248

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide (CID 134407652) is 1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide is CS(=O)c1ccc(Nc2nn(C3(CC#N)CCCCC3)cc2C(N)=O)cc1.
What is the InChIKey of 1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide?
The InChIKey is AQMZLTBVVMEOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-27(26)15-7-5-14(6-8-15)22-18-16(17(21)25)13-24(23-18)19(11-12-20)9-3-2-4-10-19/h5-8,13H,2-4,9-11H2,1H3,(H2,21,25)(H,22,23).
What are the key properties of 1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide?
1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 134407652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).