4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole

C11H10ClN3O2 — CID 17024843

IUPAC4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
SMILESCc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H10ClN3O2/c1-8-2-4-9(5-3-8)6-14-7-10(12)11(13-14)15(16)17/h2-5,7H,6H2,1H3
InChIKeyJBMPPYBFVVBMAN-UHFFFAOYSA-N
MW251.67 g/mol
LogP2.80
Rot. Bonds3

About 4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole

4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole (PubChem CID 17024843) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
PubChem CID17024843
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
SMILESCc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H10ClN3O2/c1-8-2-4-9(5-3-8)6-14-7-10(12)11(13-14)15(16)17/h2-5,7H,6H2,1H3
InChIKeyJBMPPYBFVVBMAN-UHFFFAOYSA-N
XLogP2.80
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
1-[(4-methylphenyl)methyl]-3-nitropyrazole-4-carbonitrile
CID 2981508
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
CID 82930503
4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
CID 107885716
ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 19584109
3-chloro-6-[(4-chloro-3-nitropyrazol-1-yl)methyl]pyridazine
CID 104513974
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
1-[(4-methylphenyl)methyl]-3-nitro-1,2,4-triazole
CID 674555
4-chloro-1-(2-ethylbutyl)-3-nitropyrazole
CID 82930504

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole?
The IUPAC name of 4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole (CID 17024843) is 4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole is Cc1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole?
The InChIKey is JBMPPYBFVVBMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-8-2-4-9(5-3-8)6-14-7-10(12)11(13-14)15(16)17/h2-5,7H,6H2,1H3.
What are the key properties of 4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole?
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole has a molecular weight of 251.67 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole is sourced from PubChem (CID 17024843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).