3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one

C14H17N5O — CID 171342812

IUPAC3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one
SMILESCCCCNc1nc2ccccc2n1C1=NNC(=O)C1
InChIInChI=1S/C14H17N5O/c1-2-3-8-15-14-16-10-6-4-5-7-11(10)19(14)12-9-13(20)18-17-12/h4-7H,2-3,8-9H2,1H3,(H,15,16)(H,18,20)
InChIKeyRCXZCYBEONCORL-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.93
Rot. Bonds4

About 3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one

3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one (PubChem CID 171342812) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one
PubChem CID171342812
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one
SMILESCCCCNc1nc2ccccc2n1C1=NNC(=O)C1
InChIInChI=1S/C14H17N5O/c1-2-3-8-15-14-16-10-6-4-5-7-11(10)19(14)12-9-13(20)18-17-12/h4-7H,2-3,8-9H2,1H3,(H,15,16)(H,18,20)
InChIKeyRCXZCYBEONCORL-UHFFFAOYSA-N
XLogP1.93
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-1-methylquinazolin-4-one
CID 10513705
N-benzyl-2-[2-(butylamino)benzimidazol-1-yl]acetamide
CID 4884614
3-[(1-heptylbenzimidazol-2-yl)amino]propan-1-ol;hydrobromide
CID 2852129
2-[(1-pentylbenzimidazol-2-yl)amino]ethanol
CID 4697809
N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine
CID 106845045
2-methyl-2-[2-(propylamino)benzimidazol-1-yl]propanoic acid
CID 82359757
6-(butylamino)-3-(4-chlorophenyl)-1-ethyl-5-phenylimidazo[4,5-c]thiazin-4-one
CID 164550365
N-(3-cyclopentylpropyl)-1-methylbenzimidazol-2-amine
CID 106012665
N-(2-chloroethyl)-1-propylbenzimidazol-2-amine
CID 3066877
N-(2-piperazin-1-ylethyl)-1-propylbenzimidazol-2-amine
CID 978261
2-[(1-methylbenzimidazol-2-yl)amino]ethanethiol
CID 21226750
5-[(1-methylbenzimidazol-2-yl)amino]pentan-2-ol
CID 107269271

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one (CID 171342812) is 3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one is CCCCNc1nc2ccccc2n1C1=NNC(=O)C1.
What is the InChIKey of 3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one?
The InChIKey is RCXZCYBEONCORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-2-3-8-15-14-16-10-6-4-5-7-11(10)19(14)12-9-13(20)18-17-12/h4-7H,2-3,8-9H2,1H3,(H,15,16)(H,18,20).
What are the key properties of 3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one?
3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one has a molecular weight of 271.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butylamino)benzimidazol-1-yl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 171342812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).