1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C25H31N9O3 — CID 164903414

IUPAC1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)c1cc(C)nn1C
InChIInChI=1S/C25H31N9O3/c1-5-34-21(13-16(3)31-34)24(37)29-25-28-18-14-17(22(26)35)8-9-19(18)33(25)11-7-6-10-27-23(36)20-12-15(2)30-32(20)4/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,26,35)(H,27,36)(H,28,29,37)
InChIKeyNCQQZSKFKNBNOL-UHFFFAOYSA-N
MW505.58 g/mol
LogP2.16
Rot. Bonds10

About 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 164903414) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
PubChem CID164903414
Molecular FormulaC25H31N9O3
Molecular Weight505.58 g/mol
Exact Mass505.25
IUPAC Name1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)c1cc(C)nn1C
InChIInChI=1S/C25H31N9O3/c1-5-34-21(13-16(3)31-34)24(37)29-25-28-18-14-17(22(26)35)8-9-19(18)33(25)11-7-6-10-27-23(36)20-12-15(2)30-32(20)4/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,26,35)(H,27,36)(H,28,29,37)
InChIKeyNCQQZSKFKNBNOL-UHFFFAOYSA-N
XLogP2.16
TPSA154.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 164903414) is 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)c1cc(C)nn1C.
What is the InChIKey of 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
The InChIKey is NCQQZSKFKNBNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O3/c1-5-34-21(13-16(3)31-34)24(37)29-25-28-18-14-17(22(26)35)8-9-19(18)33(25)11-7-6-10-27-23(36)20-12-15(2)30-32(20)4/h8-9,12-14H,5-7,10-11H2,1-4H3,(H2,26,35)(H,27,36)(H,28,29,37).
What are the key properties of 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?
1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 164903414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).