1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile

C12H8Cl2N4O2 — CID 17368193

IUPAC1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile
SMILESCc1c(C#N)c([N+](=O)[O-])nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2N4O2/c1-7-10(5-15)12(18(19)20)16-17(7)6-8-2-3-9(13)4-11(8)14/h2-4H,6H2,1H3
InChIKeyDPNGEQMMTAHBSF-UHFFFAOYSA-N
MW311.13 g/mol
LogP3.33
Rot. Bonds3

About 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile

1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile (PubChem CID 17368193) has the molecular formula C12H8Cl2N4O2 and a molecular weight of 311.13 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile
PubChem CID17368193
Molecular FormulaC12H8Cl2N4O2
Molecular Weight311.13 g/mol
Exact Mass310.00
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile
SMILESCc1c(C#N)c([N+](=O)[O-])nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H8Cl2N4O2/c1-7-10(5-15)12(18(19)20)16-17(7)6-8-2-3-9(13)4-11(8)14/h2-4H,6H2,1H3
InChIKeyDPNGEQMMTAHBSF-UHFFFAOYSA-N
XLogP3.33
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.33
H-Bond Donors ≤ 50
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-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile 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-amino-1-[(2,4-dichlorophenyl)methyl]-4,5-dimethylpyrrole-3-carbonitrile
CID 71670443
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480627
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528143
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522101
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19403578
4-[(4-amino-3,5-dimethylpyrazol-1-yl)methyl]-3-chlorobenzonitrile
CID 102665194
1-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trimethylpyrazole
CID 61226749
5-tert-butyl-1-[(2,4-dichlorophenyl)methyl]triazole-4-carbonitrile
CID 94943413
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528582
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 19530017
(2,4-dichlorophenyl)methyl 2,3-dimethyl-5-nitroimidazole-4-carboxylate
CID 714805

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile (CID 17368193) is 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile is Cc1c(C#N)c([N+](=O)[O-])nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile?
The InChIKey is DPNGEQMMTAHBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4O2/c1-7-10(5-15)12(18(19)20)16-17(7)6-8-2-3-9(13)4-11(8)14/h2-4H,6H2,1H3.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile?
1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile has a molecular weight of 311.13 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-5-methyl-3-nitropyrazole-4-carbonitrile is sourced from PubChem (CID 17368193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).