1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide

C17H19N5O2S — CID 134407741

IUPAC1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
SMILESCS(=O)c1ccc(Nc2nn(C3(C)CC(C#N)C3)cc2C(N)=O)cc1
InChIInChI=1S/C17H19N5O2S/c1-17(7-11(8-17)9-18)22-10-14(15(19)23)16(21-22)20-12-3-5-13(6-4-12)25(2)24/h3-6,10-11H,7-8H2,1-2H3,(H2,19,23)(H,20,21)
InChIKeyNNNKGGWAHLKXQZ-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.11
Rot. Bonds5

About 1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide

1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide (PubChem CID 134407741) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
PubChem CID134407741
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
SMILESCS(=O)c1ccc(Nc2nn(C3(C)CC(C#N)C3)cc2C(N)=O)cc1
InChIInChI=1S/C17H19N5O2S/c1-17(7-11(8-17)9-18)22-10-14(15(19)23)16(21-22)20-12-3-5-13(6-4-12)25(2)24/h3-6,10-11H,7-8H2,1-2H3,(H2,19,23)(H,20,21)
InChIKeyNNNKGGWAHLKXQZ-UHFFFAOYSA-N
XLogP2.11
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(cyanomethyl)cyclohexyl]-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide
CID 134407652
4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylic acid
CID 90331749
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
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
1-[4-(cyanomethyl)-1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89473423
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide
CID 90367234
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 90367357
1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90350624
3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide
CID 89464668

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide (CID 134407741) is 1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide is CS(=O)c1ccc(Nc2nn(C3(C)CC(C#N)C3)cc2C(N)=O)cc1.
What is the InChIKey of 1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide?
The InChIKey is NNNKGGWAHLKXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-17(7-11(8-17)9-18)22-10-14(15(19)23)16(21-22)20-12-3-5-13(6-4-12)25(2)24/h3-6,10-11H,7-8H2,1-2H3,(H2,19,23)(H,20,21).
What are the key properties of 1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide?
1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-1-methylcyclobutyl)-3-(4-methylsulfinylanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 134407741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).