N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide

C18H21N5O — CID 97066340

IUPACN-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)N[C@@H](Cc1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C18H21N5O/c1-13-17(11-23(2)22-13)18(24)21-15(9-16-10-19-12-20-16)8-14-6-4-3-5-7-14/h3-7,10-12,15H,8-9H2,1-2H3,(H,19,20)(H,21,24)/t15-/m0/s1
InChIKeyCFYBTJVEVBAKFT-HNNXBMFYSA-N
MW323.40 g/mol
LogP2.04
Rot. Bonds6

About N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide

N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 97066340) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide
PubChem CID97066340
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)cc1C(=O)N[C@@H](Cc1ccccc1)Cc1cnc[nH]1
InChIInChI=1S/C18H21N5O/c1-13-17(11-23(2)22-13)18(24)21-15(9-16-10-19-12-20-16)8-14-6-4-3-5-7-14/h3-7,10-12,15H,8-9H2,1-2H3,(H,19,20)(H,21,24)/t15-/m0/s1
InChIKeyCFYBTJVEVBAKFT-HNNXBMFYSA-N
XLogP2.04
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
N-[(2R)-4-(hydroxyamino)-4-oxo-1-phenylbutan-2-yl]-1H-imidazole-5-carboxamide
CID 141237377
(2S)-2-[[(2S)-1-amino-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 68835809
N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 97081922
N-[1-imidazol-1-yl-3-(1H-imidazol-5-yl)propan-2-yl]-4-phenylbenzamide
CID 175034647
(2S,3R)-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]butanoic acid
CID 14808238
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
(2S)-2-(1H-imidazol-5-ylmethylamino)-3-phenylpropan-1-ol
CID 102610097
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-amino-3-phenylpropanoic acid);(2S)-2-aminopropanoic acid
CID 18657563
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
(2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoate
CID 7021872
(2S)-2-(tert-butylamino)-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-3-phenylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide (CID 97066340) is N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)cc1C(=O)N[C@@H](Cc1ccccc1)Cc1cnc[nH]1.
What is the InChIKey of N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is CFYBTJVEVBAKFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-17(11-23(2)22-13)18(24)21-15(9-16-10-19-12-20-16)8-14-6-4-3-5-7-14/h3-7,10-12,15H,8-9H2,1-2H3,(H,19,20)(H,21,24)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide?
N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 97066340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).