2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid

C17H19N6O4P — CID 170008519

IUPAC2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCP(=O)(O)O
InChIInChI=1S/C17H19N6O4P/c1-3-23-15(8-11(2)21-23)16(24)20-17-19-13-9-12(10-18)4-5-14(13)22(17)6-7-28(25,26)27/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20,24)(H2,25,26,27)
InChIKeyVVFRUSKIUNZTLN-UHFFFAOYSA-N
MW402.35 g/mol
LogP1.86
Rot. Bonds6

About 2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid

2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid (PubChem CID 170008519) has the molecular formula C17H19N6O4P and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid
PubChem CID170008519
Molecular FormulaC17H19N6O4P
Molecular Weight402.35 g/mol
Exact Mass402.12
IUPAC Name2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCP(=O)(O)O
InChIInChI=1S/C17H19N6O4P/c1-3-23-15(8-11(2)21-23)16(24)20-17-19-13-9-12(10-18)4-5-14(13)22(17)6-7-28(25,26)27/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20,24)(H2,25,26,27)
InChIKeyVVFRUSKIUNZTLN-UHFFFAOYSA-N
XLogP1.86
TPSA146.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[1-(4-bromophenyl)ethyl]-5-cyanobenzimidazol-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 175439765
1-[4-[5-acetyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 164874675
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[3-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propyl]benzimidazole-5-carboxamide
CID 164903410
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-dihydroxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 175142097
1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 164903414
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986654
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-iodobenzimidazole-5-carboxamide
CID 164874693
1-[4-[4-[(2-aminoacetyl)amino]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 131999952
1-[(2S,3S)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]-2,3-diethoxybutyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 138535393
N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 146416181
ethane;methyl 1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxylate
CID 145380508
methyl 2-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methylbenzimidazol-1-yl]butyl]benzimidazol-4-yl]oxyacetate
CID 167084947

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid (CID 170008519) is 2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid is CCn1nc(C)cc1C(=O)Nc1nc2cc(C#N)ccc2n1CCP(=O)(O)O.
What is the InChIKey of 2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid?
The InChIKey is VVFRUSKIUNZTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N6O4P/c1-3-23-15(8-11(2)21-23)16(24)20-17-19-13-9-12(10-18)4-5-14(13)22(17)6-7-28(25,26)27/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,20,24)(H2,25,26,27).
What are the key properties of 2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid?
2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid has a molecular weight of 402.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]ethylphosphonic acid is sourced from PubChem (CID 170008519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).