5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole

C13H11Cl2N3O2 — CID 63353464

IUPAC5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C3CC3)c(CCl)c2Cl)cc1
InChIInChI=1S/C13H11Cl2N3O2/c14-7-11-12(8-1-2-8)16-17(13(11)15)9-3-5-10(6-4-9)18(19)20/h3-6,8H,1-2,7H2
InChIKeyQXDQQGWXDRHMCC-UHFFFAOYSA-N
MW312.16 g/mol
LogP4.05
Rot. Bonds4

About 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole

5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole (PubChem CID 63353464) has the molecular formula C13H11Cl2N3O2 and a molecular weight of 312.16 g/mol. Its IUPAC name is 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole
PubChem CID63353464
Molecular FormulaC13H11Cl2N3O2
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1ccc(-n2nc(C3CC3)c(CCl)c2Cl)cc1
InChIInChI=1S/C13H11Cl2N3O2/c14-7-11-12(8-1-2-8)16-17(13(11)15)9-3-5-10(6-4-9)18(19)20/h3-6,8H,1-2,7H2
InChIKeyQXDQQGWXDRHMCC-UHFFFAOYSA-N
XLogP4.05
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole 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

5-chloro-3-cyclopropyl-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 63353804
2-[5-chloro-4-(chloromethyl)-3-cyclopropylpyrazol-1-yl]-4,6-dimethylpyrimidine
CID 63353548
5-chloro-4-methyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 66020715
3-(chloromethyl)-1-(4-nitrophenyl)pyrazole
CID 13384024
5-chloro-1-(4-nitrophenyl)-3-propan-2-ylpyrazole-4-carbaldehyde
CID 43145564
5-bromo-4-chloro-6-cyclopropyl-2-(4-nitrophenyl)pyrimidine
CID 66293932
7-(4-nitrophenyl)-7-azabicyclo[4.1.0]heptane
CID 15469334
5-ethenyl-3-methyl-1-(4-nitrophenyl)pyrazole
CID 15439117
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
4-chloro-3-methyl-1-(4-nitrophenyl)-6,7-dihydroindazole-5-carbaldehyde
CID 155979843
1-butyl-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole
CID 63353947
4-chloro-5-[cyclopropylmethyl(methyl)amino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133283693

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole?
The IUPAC name of 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole (CID 63353464) is 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole?
The canonical SMILES for 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole is O=[N+]([O-])c1ccc(-n2nc(C3CC3)c(CCl)c2Cl)cc1.
What is the InChIKey of 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole?
The InChIKey is QXDQQGWXDRHMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2/c14-7-11-12(8-1-2-8)16-17(13(11)15)9-3-5-10(6-4-9)18(19)20/h3-6,8H,1-2,7H2.
What are the key properties of 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole?
5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole has a molecular weight of 312.16 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(chloromethyl)-3-cyclopropyl-1-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 63353464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).