N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide

C22H22N6O2 — CID 167831919

IUPACN-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide
SMILESCc1ccc(C)c(-n2cnc3cc(C(=O)Nc4ccn(CCC(N)=O)n4)ccc32)c1
InChIInChI=1S/C22H22N6O2/c1-14-3-4-15(2)19(11-14)28-13-24-17-12-16(5-6-18(17)28)22(30)25-21-8-10-27(26-21)9-7-20(23)29/h3-6,8,10-13H,7,9H2,1-2H3,(H2,23,29)(H,25,26,30)
InChIKeyHNAVKXAHXNYRGQ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.97
Rot. Bonds6

About N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide

N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide (PubChem CID 167831919) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide
PubChem CID167831919
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide
SMILESCc1ccc(C)c(-n2cnc3cc(C(=O)Nc4ccn(CCC(N)=O)n4)ccc32)c1
InChIInChI=1S/C22H22N6O2/c1-14-3-4-15(2)19(11-14)28-13-24-17-12-16(5-6-18(17)28)22(30)25-21-8-10-27(26-21)9-7-20(23)29/h3-6,8,10-13H,7,9H2,1-2H3,(H2,23,29)(H,25,26,30)
InChIKeyHNAVKXAHXNYRGQ-UHFFFAOYSA-N
XLogP2.97
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide (CID 167831919) is N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide is Cc1ccc(C)c(-n2cnc3cc(C(=O)Nc4ccn(CCC(N)=O)n4)ccc32)c1.
What is the InChIKey of N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide?
The InChIKey is HNAVKXAHXNYRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-3-4-15(2)19(11-14)28-13-24-17-12-16(5-6-18(17)28)22(30)25-21-8-10-27(26-21)9-7-20(23)29/h3-6,8,10-13H,7,9H2,1-2H3,(H2,23,29)(H,25,26,30).
What are the key properties of N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide?
N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-oxopropyl)pyrazol-3-yl]-1-(2,5-dimethylphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 167831919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).