1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol

C13H15N3O3 — CID 139343471

IUPAC1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol
SMILESCC(C(O)c1cnn(Cc2ccccc2)c1)[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-10(16(18)19)13(17)12-7-14-15(9-12)8-11-5-3-2-4-6-11/h2-7,9-10,13,17H,8H2,1H3
InChIKeyGNQXFWLLXHMQTB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.63
Rot. Bonds5

About 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol

1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol (PubChem CID 139343471) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol.

Molecular Properties

Compound Name1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol
PubChem CID139343471
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol
SMILESCC(C(O)c1cnn(Cc2ccccc2)c1)[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-10(16(18)19)13(17)12-7-14-15(9-12)8-11-5-3-2-4-6-11/h2-7,9-10,13,17H,8H2,1H3
InChIKeyGNQXFWLLXHMQTB-UHFFFAOYSA-N
XLogP1.63
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
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'}

Analyze 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-benzylpyrazol-4-yl)-3-methylbutan-1-amine
CID 83899641
1-[(1-benzylpyrazol-4-yl)amino]propan-2-ol
CID 82539768
(E)-3-(1-benzylpyrazol-4-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 9076758
2-amino-N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120993484
N-[1-(1-benzylpyrazol-4-yl)ethyl]-3-methylsulfonyl-4-nitroaniline
CID 133416873
1-[1-(2-phenylethyl)pyrazol-4-yl]ethanol
CID 62731819
1-benzyl-N-[2-(diethylamino)-2-phenylethyl]pyrazole-4-carboxamide
CID 18167165
1-(1-benzylpyrazol-4-yl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111521189
but-3-yn-2-yl 1-benzylpyrazole-4-carboxylate
CID 71987791
2-amino-2-(1-benzylpyrazol-4-yl)acetonitrile
CID 130847177
1-benzyl-N-ethyl-N-methylpyrazole-4-carboxamide
CID 86926836
N-[1-(1-benzylpyrazol-4-yl)ethyl]-4-ethylpiperazine-1-carboxamide
CID 75390241

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol?
The IUPAC name of 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol (CID 139343471) is 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol.
What is the SMILES notation for 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol?
The canonical SMILES for 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol is CC(C(O)c1cnn(Cc2ccccc2)c1)[N+](=O)[O-].
What is the InChIKey of 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol?
The InChIKey is GNQXFWLLXHMQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-10(16(18)19)13(17)12-7-14-15(9-12)8-11-5-3-2-4-6-11/h2-7,9-10,13,17H,8H2,1H3.
What are the key properties of 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol?
1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol has a molecular weight of 261.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrazol-4-yl)-2-nitropropan-1-ol is sourced from PubChem (CID 139343471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).