5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole

C15H16ClFN4 — CID 79284035

IUPAC5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(Cc3ccc(F)cc3)c21
InChIInChI=1S/C15H16ClFN4/c1-3-21-15-14(10(2)19-21)18-13(8-16)20(15)9-11-4-6-12(17)7-5-11/h4-7H,3,8-9H2,1-2H3
InChIKeyUFVNQFCQJWLKFE-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.49
Rot. Bonds4

About 5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole

5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole (PubChem CID 79284035) has the molecular formula C15H16ClFN4 and a molecular weight of 306.77 g/mol. Its IUPAC name is 5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole.

Molecular Properties

Compound Name5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole
PubChem CID79284035
Molecular FormulaC15H16ClFN4
Molecular Weight306.77 g/mol
Exact Mass306.10
IUPAC Name5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole
SMILESCCn1nc(C)c2nc(CCl)n(Cc3ccc(F)cc3)c21
InChIInChI=1S/C15H16ClFN4/c1-3-21-15-14(10(2)19-21)18-13(8-16)20(15)9-11-4-6-12(17)7-5-11/h4-7H,3,8-9H2,1-2H3
InChIKeyUFVNQFCQJWLKFE-UHFFFAOYSA-N
XLogP3.49
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole?
The IUPAC name of 5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole (CID 79284035) is 5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole.
What is the SMILES notation for 5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole?
The canonical SMILES for 5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole is CCn1nc(C)c2nc(CCl)n(Cc3ccc(F)cc3)c21.
What is the InChIKey of 5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole?
The InChIKey is UFVNQFCQJWLKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4/c1-3-21-15-14(10(2)19-21)18-13(8-16)20(15)9-11-4-6-12(17)7-5-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole?
5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole has a molecular weight of 306.77 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1-ethyl-6-[(4-fluorophenyl)methyl]-3-methylimidazo[4,5-d]pyrazole is sourced from PubChem (CID 79284035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).