N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide

C20H21N3O2 — CID 155562166

IUPACN-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(CO)cc1
InChIInChI=1S/C20H21N3O2/c1-14(16-10-8-15(13-24)9-11-16)21-20(25)19-12-18(22-23(19)2)17-6-4-3-5-7-17/h3-12,14,24H,13H2,1-2H3,(H,21,25)/t14-/m1/s1
InChIKeyVMQKNCAJUWPQRV-CQSZACIVSA-N
MW335.41 g/mol
LogP3.07
Rot. Bonds5

About N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide

N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide (PubChem CID 155562166) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
PubChem CID155562166
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(CO)cc1
InChIInChI=1S/C20H21N3O2/c1-14(16-10-8-15(13-24)9-11-16)21-20(25)19-12-18(22-23(19)2)17-6-4-3-5-7-17/h3-12,14,24H,13H2,1-2H3,(H,21,25)/t14-/m1/s1
InChIKeyVMQKNCAJUWPQRV-CQSZACIVSA-N
XLogP3.07
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3N-methyl-5N-(4-oxidanylcyclohexyl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142417949
4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
5-N-(1-hydroxypropan-2-yl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418047
5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-(3-methylphenyl)ethyl]pyrazole-3,5-dicarboxamide
CID 147447652
5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide
CID 147449651
5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-phenylpropyl]pyrazole-3,5-dicarboxamide
CID 153297970
1-[(1R)-2-hydroxy-1-phenylethyl]-5-N-(4-methoxycyclohexyl)-3-N-methylpyrazole-3,5-dicarboxamide
CID 153297983
(2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid
CID 44517646
4-(1-Ethyl-8-oxo-3-pentan-3-yl-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-5-yl)benzoic acid
CID 73353458
4-[(1S)-1-[(3-benzyl-5-phenyltriazole-4-carbonyl)amino]ethyl]benzoic acid
CID 155516014
4-[1-[[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino]ethyl]Benzoic acid
CID 155538389

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide (CID 155562166) is N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide is C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(CO)cc1.
What is the InChIKey of N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
The InChIKey is VMQKNCAJUWPQRV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14(16-10-8-15(13-24)9-11-16)21-20(25)19-12-18(22-23(19)2)17-6-4-3-5-7-17/h3-12,14,24H,13H2,1-2H3,(H,21,25)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide?
N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide has a molecular weight of 335.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(hydroxymethyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 155562166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).