4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide

C29H26FN5O2 — CID 146485500

IUPAC4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide
SMILESO=C(NCC1CC1)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN5O2/c30-22-14-7-18(8-15-22)9-16-23-26(20-10-12-21(13-11-20)27(36)31-17-19-5-6-19)34-35(28(23)37)29-32-24-3-1-2-4-25(24)33-29/h1-4,7-8,10-15,19,34H,5-6,9,16-17H2,(H,31,36)(H,32,33)
InChIKeyAKQUDHZPGZCZRN-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.77
Rot. Bonds8

About 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide

4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide (PubChem CID 146485500) has the molecular formula C29H26FN5O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide
PubChem CID146485500
Molecular FormulaC29H26FN5O2
Molecular Weight495.56 g/mol
Exact Mass495.21
IUPAC Name4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide
SMILESO=C(NCC1CC1)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H26FN5O2/c30-22-14-7-18(8-15-22)9-16-23-26(20-10-12-21(13-11-20)27(36)31-17-19-5-6-19)34-35(28(23)37)29-32-24-3-1-2-4-25(24)33-29/h1-4,7-8,10-15,19,34H,5-6,9,16-17H2,(H,31,36)(H,32,33)
InChIKeyAKQUDHZPGZCZRN-UHFFFAOYSA-N
XLogP4.77
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide (CID 146485500) is 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide is O=C(NCC1CC1)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide?
The InChIKey is AKQUDHZPGZCZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5O2/c30-22-14-7-18(8-15-22)9-16-23-26(20-10-12-21(13-11-20)27(36)31-17-19-5-6-19)34-35(28(23)37)29-32-24-3-1-2-4-25(24)33-29/h1-4,7-8,10-15,19,34H,5-6,9,16-17H2,(H,31,36)(H,32,33).
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide?
4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide has a molecular weight of 495.56 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide is sourced from PubChem (CID 146485500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).