1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole

C27H24N4O — CID 164624743

IUPAC1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESC=CC(C)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)nc2ccccc21
InChIInChI=1S/C27H24N4O/c1-4-19(2)31-25-13-9-8-12-24(25)28-27(31)23-18-30(21-10-6-5-7-11-21)29-26(23)20-14-16-22(32-3)17-15-20/h4-19H,1H2,2-3H3
InChIKeyJHKPJXWPRVUASP-UHFFFAOYSA-N
MW420.52 g/mol
LogP6.31
Rot. Bonds6

About 1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole

1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole (PubChem CID 164624743) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole.

Molecular Properties

Compound Name1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole
PubChem CID164624743
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC Name1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole
SMILESC=CC(C)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)nc2ccccc21
InChIInChI=1S/C27H24N4O/c1-4-19(2)31-25-13-9-8-12-24(25)28-27(31)23-18-30(21-10-6-5-7-11-21)29-26(23)20-14-16-22(32-3)17-15-20/h4-19H,1H2,2-3H3
InChIKeyJHKPJXWPRVUASP-UHFFFAOYSA-N
XLogP6.31
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methyl]-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole
CID 164614201
4-fluoro-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 122398732
2-(4-methoxyphenyl)-1-[(1S)-1-phenylethyl]benzimidazole
CID 881414
4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
1-(4-fluorophenyl)sulfonyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole
CID 155559230
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
CID 6882821
2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-1-prop-2-ynylbenzimidazole
CID 164615246
4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 5019552
2-[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1-[4-(trifluoromethyl)phenyl]sulfonylbenzimidazole
CID 155531522
N-(3-aminobutyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]acetamide
CID 119498729
3-(4-methoxyphenyl)-N-[1-(5-methylfuran-2-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 55371792

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The IUPAC name of 1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole (CID 164624743) is 1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole.
What is the SMILES notation for 1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The canonical SMILES for 1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole is C=CC(C)n1c(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)nc2ccccc21.
What is the InChIKey of 1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
The InChIKey is JHKPJXWPRVUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O/c1-4-19(2)31-25-13-9-8-12-24(25)28-27(31)23-18-30(21-10-6-5-7-11-21)29-26(23)20-14-16-22(32-3)17-15-20/h4-19H,1H2,2-3H3.
What are the key properties of 1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole?
1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole has a molecular weight of 420.52 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]benzimidazole is sourced from PubChem (CID 164624743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).