2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide

C21H28N6O3 — CID 131987501

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCC(C)C
InChIInChI=1S/C21H28N6O3/c1-6-27-16(9-13(4)25-27)20(29)24-21-23-15-10-14(19(22)28)11-17(30-5)18(15)26(21)8-7-12(2)3/h9-12H,6-8H2,1-5H3,(H2,22,28)(H,23,24,29)
InChIKeyDCEYGORQYPAXRP-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.97
Rot. Bonds8

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide (PubChem CID 131987501) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide
PubChem CID131987501
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCC(C)C
InChIInChI=1S/C21H28N6O3/c1-6-27-16(9-13(4)25-27)20(29)24-21-23-15-10-14(19(22)28)11-17(30-5)18(15)26(21)8-7-12(2)3/h9-12H,6-8H2,1-5H3,(H2,22,28)(H,23,24,29)
InChIKeyDCEYGORQYPAXRP-UHFFFAOYSA-N
XLogP2.97
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide (CID 131987501) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCC(C)C.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The InChIKey is DCEYGORQYPAXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-6-27-16(9-13(4)25-27)20(29)24-21-23-15-10-14(19(22)28)11-17(30-5)18(15)26(21)8-7-12(2)3/h9-12H,6-8H2,1-5H3,(H2,22,28)(H,23,24,29).
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-(3-methylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 131987501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).