(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid

C12H18N4O5 — CID 119361152

IUPAC(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1nn(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O5/c1-6(2)5-8(12(18)19)13-11(17)10-9(16(20)21)7(3)14-15(10)4/h6,8H,5H2,1-4H3,(H,13,17)(H,18,19)/t8-/m0/s1
InChIKeyAFOMGZDJQXKCAR-QMMMGPOBSA-N
MW298.30 g/mol
LogP0.87
Rot. Bonds6

About (2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid

(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 119361152) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
PubChem CID119361152
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCc1nn(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O5/c1-6(2)5-8(12(18)19)13-11(17)10-9(16(20)21)7(3)14-15(10)4/h6,8H,5H2,1-4H3,(H,13,17)(H,18,19)/t8-/m0/s1
InChIKeyAFOMGZDJQXKCAR-QMMMGPOBSA-N
XLogP0.87
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.87
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

2-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-methylpentanoic acid
CID 104571810
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 96582780
4-methyl-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]pentanoic acid
CID 43091764
2-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylpentanoic acid
CID 122107248
(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid
CID 11818448
1,3-dimethyl-N-[(2S)-1-(4-methylphenyl)sulfanylpropan-2-yl]-4-nitropyrazole-5-carboxamide
CID 129399358
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 119598125
(2R)-4-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid
CID 78975678
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 97331216
N-[1-(2,6-dimethylphenoxy)propan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 122158014
N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480862
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid (CID 119361152) is (2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid is Cc1nn(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is AFOMGZDJQXKCAR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-6(2)5-8(12(18)19)13-11(17)10-9(16(20)21)7(3)14-15(10)4/h6,8H,5H2,1-4H3,(H,13,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid?
(2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 119361152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).