3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole

C19H17ClN2 — CID 177176009

IUPAC3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole
SMILESClCc1ccc(-c2ccn(-c3ccccc3)n2)cc1C1CC1
InChIInChI=1S/C19H17ClN2/c20-13-16-9-8-15(12-18(16)14-6-7-14)19-10-11-22(21-19)17-4-2-1-3-5-17/h1-5,8-12,14H,6-7,13H2
InChIKeyORHPTAGXWVGIRU-UHFFFAOYSA-N
MW308.81 g/mol
LogP5.16
Rot. Bonds4

About 3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole

3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole (PubChem CID 177176009) has the molecular formula C19H17ClN2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole
PubChem CID177176009
Molecular FormulaC19H17ClN2
Molecular Weight308.81 g/mol
Exact Mass308.11
IUPAC Name3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole
SMILESClCc1ccc(-c2ccn(-c3ccccc3)n2)cc1C1CC1
InChIInChI=1S/C19H17ClN2/c20-13-16-9-8-15(12-18(16)14-6-7-14)19-10-11-22(21-19)17-4-2-1-3-5-17/h1-5,8-12,14H,6-7,13H2
InChIKeyORHPTAGXWVGIRU-UHFFFAOYSA-N
XLogP5.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.81
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole?
The IUPAC name of 3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole (CID 177176009) is 3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole.
What is the SMILES notation for 3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole?
The canonical SMILES for 3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole is ClCc1ccc(-c2ccn(-c3ccccc3)n2)cc1C1CC1.
What is the InChIKey of 3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole?
The InChIKey is ORHPTAGXWVGIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2/c20-13-16-9-8-15(12-18(16)14-6-7-14)19-10-11-22(21-19)17-4-2-1-3-5-17/h1-5,8-12,14H,6-7,13H2.
What are the key properties of 3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole?
3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole has a molecular weight of 308.81 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)-3-cyclopropylphenyl]-1-phenylpyrazole is sourced from PubChem (CID 177176009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).