N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide

C84H83N13O12 — CID 167615614

IUPACN-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide
SMILESCOC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1.Cn1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C#N)c(-c2ccccc2)n1.Cn1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)O)c(-c2ccccc2)n1.Cn1cc(C(=O)N[C@H](C=O)Cc2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O4.C21H20N4O2.C21H21N3O4.C20H19N3O2/c1-25-14-17(19(24-25)16-11-7-4-8-12-16)21(27)23-18(20(26)22(28)29-2)13-15-9-5-3-6-10-15;1-25-14-17(20(24-25)16-10-6-3-7-11-16)21(27)23-18(19(26)13-22)12-15-8-4-2-5-9-15;1-24-13-16(18(23-24)15-10-6-3-7-11-15)20(26)22-17(19(25)21(27)28)12-14-8-4-2-5-9-14;1-23-13-18(19(22-23)16-10-6-3-7-11-16)20(25)21-17(14-24)12-15-8-4-2-5-9-15/h3-12,14,18,20,26H,13H2,1-2H3,(H,23,27);2-11,14,18-19,26H,12H2,1H3,(H,23,27);2-11,13,17,19,25H,12H2,1H3,(H,22,26)(H,27,28);2-11,13-14,17H,12H2,1H3,(H,21,25)/t18-,20?;18-,19?;17-,19?;17-/m0000/s1
InChIKeyLRRWIPFHAYZYEF-OVQRNNNNSA-N
MW1466.67 g/mol
LogP8.78
Rot. Bonds26

About N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide

N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide (PubChem CID 167615614) has the molecular formula C84H83N13O12 and a molecular weight of 1466.67 g/mol. Its IUPAC name is N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide
PubChem CID167615614
Molecular FormulaC84H83N13O12
Molecular Weight1466.67 g/mol
Exact Mass1465.63
IUPAC NameN-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide
SMILESCOC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1.Cn1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C#N)c(-c2ccccc2)n1.Cn1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)O)c(-c2ccccc2)n1.Cn1cc(C(=O)N[C@H](C=O)Cc2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O4.C21H20N4O2.C21H21N3O4.C20H19N3O2/c1-25-14-17(19(24-25)16-11-7-4-8-12-16)21(27)23-18(20(26)22(28)29-2)13-15-9-5-3-6-10-15;1-25-14-17(20(24-25)16-10-6-3-7-11-16)21(27)23-18(19(26)13-22)12-15-8-4-2-5-9-15;1-24-13-16(18(23-24)15-10-6-3-7-11-15)20(26)22-17(19(25)21(27)28)12-14-8-4-2-5-9-14;1-23-13-18(19(22-23)16-10-6-3-7-11-16)20(25)21-17(14-24)12-15-8-4-2-5-9-15/h3-12,14,18,20,26H,13H2,1-2H3,(H,23,27);2-11,14,18-19,26H,12H2,1H3,(H,23,27);2-11,13,17,19,25H,12H2,1H3,(H,22,26)(H,27,28);2-11,13-14,17H,12H2,1H3,(H,21,25)/t18-,20?;18-,19?;17-,19?;17-/m0000/s1
InChIKeyLRRWIPFHAYZYEF-OVQRNNNNSA-N
XLogP8.78
TPSA352.83 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001466.67
LogP ≤ 58.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide (CID 167615614) is N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide is COC(=O)C(O)[C@H](Cc1ccccc1)NC(=O)c1cn(C)nc1-c1ccccc1.Cn1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C#N)c(-c2ccccc2)n1.Cn1cc(C(=O)N[C@@H](Cc2ccccc2)C(O)C(=O)O)c(-c2ccccc2)n1.Cn1cc(C(=O)N[C@H](C=O)Cc2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is LRRWIPFHAYZYEF-OVQRNNNNSA-N. The full InChI is InChI=1S/C22H23N3O4.C21H20N4O2.C21H21N3O4.C20H19N3O2/c1-25-14-17(19(24-25)16-11-7-4-8-12-16)21(27)23-18(20(26)22(28)29-2)13-15-9-5-3-6-10-15;1-25-14-17(20(24-25)16-10-6-3-7-11-16)21(27)23-18(19(26)13-22)12-15-8-4-2-5-9-15;1-24-13-16(18(23-24)15-10-6-3-7-11-15)20(26)22-17(19(25)21(27)28)12-14-8-4-2-5-9-14;1-23-13-18(19(22-23)16-10-6-3-7-11-16)20(25)21-17(14-24)12-15-8-4-2-5-9-15/h3-12,14,18,20,26H,13H2,1-2H3,(H,23,27);2-11,14,18-19,26H,12H2,1H3,(H,23,27);2-11,13,17,19,25H,12H2,1H3,(H,22,26)(H,27,28);2-11,13-14,17H,12H2,1H3,(H,21,25)/t18-,20?;18-,19?;17-,19?;17-/m0000/s1.
What are the key properties of N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide?
N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 1466.67 g/mol, XLogP of 8.78, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]-1-methyl-3-phenylpyrazole-4-carboxamide;(3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoic acid;methyl (3S)-2-hydroxy-3-[(1-methyl-3-phenylpyrazole-4-carbonyl)amino]-4-phenylbutanoate;1-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 167615614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).