methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate

C21H21N3O3 — CID 27228320

IUPACmethyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H21N3O3/c1-27-21(26)19(12-16-8-4-2-5-9-16)23-20(25)18-13-22-24(15-18)14-17-10-6-3-7-11-17/h2-11,13,15,19H,12,14H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyFMPFODFMWJWKFH-IBGZPJMESA-N
MW363.42 g/mol
LogP2.45
Rot. Bonds7

About methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate

methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate (PubChem CID 27228320) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
PubChem CID27228320
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H21N3O3/c1-27-21(26)19(12-16-8-4-2-5-9-16)23-20(25)18-13-22-24(15-18)14-17-10-6-3-7-11-17/h2-11,13,15,19H,12,14H2,1H3,(H,23,25)/t19-/m0/s1
InChIKeyFMPFODFMWJWKFH-IBGZPJMESA-N
XLogP2.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzylpyrazole-4-carbohydrazide
CID 83386286
(4S)-4-[(1-benzylpyrazole-4-carbonyl)amino]pentanoic acid
CID 97338785
1-benzyl-N-(2-hydroxy-3-phenylpropyl)pyrazole-4-carboxamide
CID 111102491
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
N-(1-aminohexan-2-yl)-1-benzylpyrazole-4-carboxamide
CID 119666355
methyl (2S)-2-[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 41143878
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
1-benzyl-N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]pyrazole-4-carboxamide
CID 51646822
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
N-(2-amino-2-ethylbutyl)-1-benzylpyrazole-4-carboxamide
CID 119641319

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate (CID 27228320) is methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnn(Cc2ccccc2)c1.
What is the InChIKey of methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is FMPFODFMWJWKFH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-21(26)19(12-16-8-4-2-5-9-16)23-20(25)18-13-22-24(15-18)14-17-10-6-3-7-11-17/h2-11,13,15,19H,12,14H2,1H3,(H,23,25)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate?
methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 363.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-benzylpyrazole-4-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 27228320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).