(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid

C16H18N4O5 — CID 119361349

IUPAC(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)O
InChIInChI=1S/C16H18N4O5/c1-10(2)9-14(16(22)23)17-15(21)13-7-8-19(18-13)11-3-5-12(6-4-11)20(24)25/h3-8,10,14H,9H2,1-2H3,(H,17,21)(H,22,23)/t14-/m0/s1
InChIKeyLOTJHQQMRZDVDY-AWEZNQCLSA-N
MW346.34 g/mol
LogP2.01
Rot. Bonds7

About (2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid

(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid (PubChem CID 119361349) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
PubChem CID119361349
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)O
InChIInChI=1S/C16H18N4O5/c1-10(2)9-14(16(22)23)17-15(21)13-7-8-19(18-13)11-3-5-12(6-4-11)20(24)25/h3-8,10,14H,9H2,1-2H3,(H,17,21)(H,22,23)/t14-/m0/s1
InChIKeyLOTJHQQMRZDVDY-AWEZNQCLSA-N
XLogP2.01
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
(2S)-2-[[1-(4-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoic acid
CID 119361697
N-(2-hydroxypropyl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 43501192
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
4-methyl-2-[[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119188692
(2S)-4-methyl-2-[[1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]pentanoic acid
CID 119360865
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 120703063
N-[2-(ethylamino)ethyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119507489
N-(1-aminopropan-2-yl)-N-methyl-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 119583620
N-(2-methylpentan-2-yl)-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 49365594
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid (CID 119361349) is (2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)c1ccn(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
The InChIKey is LOTJHQQMRZDVDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-10(2)9-14(16(22)23)17-15(21)13-7-8-19(18-13)11-3-5-12(6-4-11)20(24)25/h3-8,10,14H,9H2,1-2H3,(H,17,21)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid has a molecular weight of 346.34 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[1-(4-nitrophenyl)pyrazole-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119361349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).