(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid

C17H21N3O4 — CID 119361697

IUPAC(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(-n2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)n2)cc1
InChIInChI=1S/C17H21N3O4/c1-11(2)10-15(17(22)23)18-16(21)14-8-9-20(19-14)12-4-6-13(24-3)7-5-12/h4-9,11,15H,10H2,1-3H3,(H,18,21)(H,22,23)/t15-/m0/s1
InChIKeyTZEYQUTXWVTEHN-HNNXBMFYSA-N
MW331.37 g/mol
LogP2.11
Rot. Bonds7

About (2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 119361697) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid
PubChem CID119361697
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid
SMILESCOc1ccc(-n2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)n2)cc1
InChIInChI=1S/C17H21N3O4/c1-11(2)10-15(17(22)23)18-16(21)14-8-9-20(19-14)12-4-6-13(24-3)7-5-12/h4-9,11,15H,10H2,1-3H3,(H,18,21)(H,22,23)/t15-/m0/s1
InChIKeyTZEYQUTXWVTEHN-HNNXBMFYSA-N
XLogP2.11
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119223991
(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 119361349
4-methoxy-2-[(1-phenylpyrazole-3-carbonyl)amino]butanoic acid
CID 120702722
(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
CID 119360865
N-(1-aminohexan-2-yl)-1-(4-methoxyphenyl)pyrazole-3-carboxamide;hydrochloride
CID 119667825
(2R)-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 107562752
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(4-methoxyphenyl)pyrazole-3-carboxamide;hydrochloride
CID 119608141
4-methyl-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]pentanoic acid
CID 119188574
1-(4-methoxyphenyl)-N-(2-propan-2-ylpyrazol-3-yl)pyrazole-3-carboxamide
CID 60571372
4-methyl-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]pentanoic acid
CID 43091764
4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
CID 119188578

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid (CID 119361697) is (2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid is COc1ccc(-n2ccc(C(=O)N[C@@H](CC(C)C)C(=O)O)n2)cc1.
What is the InChIKey of (2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is TZEYQUTXWVTEHN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(2)10-15(17(22)23)18-16(21)14-8-9-20(19-14)12-4-6-13(24-3)7-5-12/h4-9,11,15H,10H2,1-3H3,(H,18,21)(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).