1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide

C19H22N6O3 — CID 90343371

IUPAC1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1ccc(Nc2nn([C@@H]3COCC[C@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C19H22N6O3/c1-24(2)19(27)12-3-5-14(6-4-12)22-18-15(17(21)26)10-25(23-18)16-11-28-8-7-13(16)9-20/h3-6,10,13,16H,7-8,11H2,1-2H3,(H2,21,26)(H,22,23)/t13-,16+/m0/s1
InChIKeyZMFNZTSECWNPOO-XJKSGUPXSA-N
MW382.42 g/mol
LogP1.53
Rot. Bonds5

About 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide

1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide (PubChem CID 90343371) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
PubChem CID90343371
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide
SMILESCN(C)C(=O)c1ccc(Nc2nn([C@@H]3COCC[C@H]3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C19H22N6O3/c1-24(2)19(27)12-3-5-14(6-4-12)22-18-15(17(21)26)10-25(23-18)16-11-28-8-7-13(16)9-20/h3-6,10,13,16H,7-8,11H2,1-2H3,(H2,21,26)(H,22,23)/t13-,16+/m0/s1
InChIKeyZMFNZTSECWNPOO-XJKSGUPXSA-N
XLogP1.53
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrazole-4-carboxamide
CID 174013117
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
1-[(3R)-4-cyanooxan-3-yl]-3-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012995
1-[(3R,4S)-4-cyanooxan-3-yl]-3-[(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]pyrazole-4-carboxamide
CID 174012991
1-[(4S)-4-cyanooxan-3-yl]-3-[[2-hydroxy-3-(2-hydroxyethyl)-1,2-benzoxaborinin-6-yl]amino]pyrazole-4-carboxamide
CID 164542770
CID 164542945
CID 164542945
methyl 4-[[4-carbamoyl-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazol-3-yl]amino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 174013027
1-(4-cyanooxan-3-yl)-3-[(3,4-diethyl-2-hydroxy-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 174013056
1-(4-cyanooxan-3-yl)-3-methylpyrazole-4-carboxamide
CID 154933810
1-[(4S)-4-cyanooxan-3-yl]-3-[(2-hydroxy-3,4,8-trimethyl-1,2-benzoxaborinin-6-yl)amino]pyrazole-4-carboxamide
CID 164800643

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide (CID 90343371) is 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide is CN(C)C(=O)c1ccc(Nc2nn([C@@H]3COCC[C@H]3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide?
The InChIKey is ZMFNZTSECWNPOO-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-24(2)19(27)12-3-5-14(6-4-12)22-18-15(17(21)26)10-25(23-18)16-11-28-8-7-13(16)9-20/h3-6,10,13,16H,7-8,11H2,1-2H3,(H2,21,26)(H,22,23)/t13-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide?
1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-cyanooxan-3-yl]-3-[4-(dimethylcarbamoyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90343371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).