[4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C29H23N5O2 — CID 24967498

IUPAC[4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Cn2cnc3ccccc32)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C29H23N5O2/c35-28-10-4-1-7-23(28)27-16-25(22-6-5-15-30-17-22)32-34(27)29(36)21-13-11-20(12-14-21)18-33-19-31-24-8-2-3-9-26(24)33/h1-15,17,19,27,35H,16,18H2
InChIKeyINIBXTQRDXZVDB-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.18
Rot. Bonds5

About [4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 24967498) has the molecular formula C29H23N5O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is [4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name[4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
PubChem CID24967498
Molecular FormulaC29H23N5O2
Molecular Weight473.54 g/mol
Exact Mass473.19
IUPAC Name[4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(c1ccc(Cn2cnc3ccccc32)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIInChI=1S/C29H23N5O2/c35-28-10-4-1-7-23(28)27-16-25(22-6-5-15-30-17-22)32-34(27)29(36)21-13-11-20(12-14-21)18-33-19-31-24-8-2-3-9-26(24)33/h1-15,17,19,27,35H,16,18H2
InChIKeyINIBXTQRDXZVDB-UHFFFAOYSA-N
XLogP5.18
TPSA83.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of [4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 24967498) is [4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for [4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for [4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is O=C(c1ccc(Cn2cnc3ccccc32)cc1)N1N=C(c2cccnc2)CC1c1ccccc1O.
What is the InChIKey of [4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is INIBXTQRDXZVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2/c35-28-10-4-1-7-23(28)27-16-25(22-6-5-15-30-17-22)32-34(27)29(36)21-13-11-20(12-14-21)18-33-19-31-24-8-2-3-9-26(24)33/h1-15,17,19,27,35H,16,18H2.
What are the key properties of [4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?
[4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 473.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzimidazol-1-ylmethyl)phenyl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 24967498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).