N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide

C25H32N4O2 — CID 71717000

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)nn1C
InChIInChI=1S/C25H32N4O2/c1-18-15-22(28-29(18)4)24(31)27-21(16-19-11-7-5-8-12-19)23(30)17-26-25(2,3)20-13-9-6-10-14-20/h5-15,21,23,26,30H,16-17H2,1-4H3,(H,27,31)/t21-,23+/m0/s1
InChIKeyNWOUIKQFGDOTQV-JTHBVZDNSA-N
MW420.56 g/mol
LogP2.96
Rot. Bonds9

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 71717000) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID71717000
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)nn1C
InChIInChI=1S/C25H32N4O2/c1-18-15-22(28-29(18)4)24(31)27-21(16-19-11-7-5-8-12-19)23(30)17-26-25(2,3)20-13-9-6-10-14-20/h5-15,21,23,26,30H,16-17H2,1-4H3,(H,27,31)/t21-,23+/m0/s1
InChIKeyNWOUIKQFGDOTQV-JTHBVZDNSA-N
XLogP2.96
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide (CID 71717000) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)nn1C.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is NWOUIKQFGDOTQV-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-18-15-22(28-29(18)4)24(31)27-21(16-19-11-7-5-8-12-19)23(30)17-26-25(2,3)20-13-9-6-10-14-20/h5-15,21,23,26,30H,16-17H2,1-4H3,(H,27,31)/t21-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 420.56 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 71717000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).