5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol

C25H22FN5O — CID 135988755

IUPAC5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol
SMILESCc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1
InChIInChI=1S/C25H22FN5O/c1-15-5-8-18(9-6-15)22-24(32)23(31(30-22)14-17-3-2-4-19(26)11-17)25-28-20-10-7-16(13-27)12-21(20)29-25/h2-12,32H,13-14,27H2,1H3,(H,28,29)
InChIKeyWQOVJLXVOPXNNR-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.75
Rot. Bonds5

About 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol

5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol (PubChem CID 135988755) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol.

Molecular Properties

Compound Name5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol
PubChem CID135988755
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol
SMILESCc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1
InChIInChI=1S/C25H22FN5O/c1-15-5-8-18(9-6-15)22-24(32)23(31(30-22)14-17-3-2-4-19(26)11-17)25-28-20-10-7-16(13-27)12-21(20)29-25/h2-12,32H,13-14,27H2,1H3,(H,28,29)
InChIKeyWQOVJLXVOPXNNR-UHFFFAOYSA-N
XLogP4.75
TPSA92.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol?
The IUPAC name of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol (CID 135988755) is 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol.
What is the SMILES notation for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol?
The canonical SMILES for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol is Cc1ccc(-c2nn(Cc3cccc(F)c3)c(-c3nc4ccc(CN)cc4[nH]3)c2O)cc1.
What is the InChIKey of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol?
The InChIKey is WQOVJLXVOPXNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-15-5-8-18(9-6-15)22-24(32)23(31(30-22)14-17-3-2-4-19(26)11-17)25-28-20-10-7-16(13-27)12-21(20)29-25/h2-12,32H,13-14,27H2,1H3,(H,28,29).
What are the key properties of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol?
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol has a molecular weight of 427.48 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)pyrazol-4-ol is sourced from PubChem (CID 135988755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).