[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid

C11H10N4O4 — CID 130338861

IUPAC[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C11H10N4O4/c16-11(17)13-9-3-1-2-8(4-9)6-14-7-10(5-12-14)15(18)19/h1-5,7,13H,6H2,(H,16,17)
InChIKeyQHVLHGPFCMWPJO-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.93
Rot. Bonds4

About [3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid

[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid (PubChem CID 130338861) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is [3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
PubChem CID130338861
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C11H10N4O4/c16-11(17)13-9-3-1-2-8(4-9)6-14-7-10(5-12-14)15(18)19/h1-5,7,13H,6H2,(H,16,17)
InChIKeyQHVLHGPFCMWPJO-UHFFFAOYSA-N
XLogP1.93
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(3-methylphenyl)methyl]-4-nitropyrazole
CID 4581447
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515989
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562518
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562537
3-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 167777500
2-[3-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]phenyl]acetic acid
CID 119351884
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266531
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266510
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516060
2-nitro-4-[(4-nitropyrazol-1-yl)methyl]aniline
CID 55046334

Frequently Asked Questions

What is the IUPAC name of [3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid?
The IUPAC name of [3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid (CID 130338861) is [3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid is O=C(O)Nc1cccc(Cn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of [3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid?
The InChIKey is QHVLHGPFCMWPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c16-11(17)13-9-3-1-2-8(4-9)6-14-7-10(5-12-14)15(18)19/h1-5,7,13H,6H2,(H,16,17).
What are the key properties of [3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid?
[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid has a molecular weight of 262.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid is sourced from PubChem (CID 130338861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).