ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate

C21H26N6O4 — CID 146812859

IUPACethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate
SMILESCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(C(=O)OCC)c21
InChIInChI=1S/C21H26N6O4/c1-5-8-26-17-14(20(30)31-7-3)10-13(18(22)28)11-15(17)23-21(26)24-19(29)16-9-12(4)25-27(16)6-2/h9-11H,5-8H2,1-4H3,(H2,22,28)(H,23,24,29)
InChIKeySAMNTIUNCLBRED-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.50
Rot. Bonds8

About ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate

ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate (PubChem CID 146812859) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate
PubChem CID146812859
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Nameethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate
SMILESCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(C(=O)OCC)c21
InChIInChI=1S/C21H26N6O4/c1-5-8-26-17-14(20(30)31-7-3)10-13(18(22)28)11-15(17)23-21(26)24-19(29)16-9-12(4)25-27(16)6-2/h9-11H,5-8H2,1-4H3,(H2,22,28)(H,23,24,29)
InChIKeySAMNTIUNCLBRED-UHFFFAOYSA-N
XLogP2.50
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid
CID 175117303
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide
CID 155456462
3-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropoxy]propanoic acid
CID 166646818
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(oxetan-3-yl)ethoxy]-1-propylbenzimidazole-5-carboxamide
CID 139313362
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]butyl]-7-(3-hydroxypropoxy)-2-(methylamino)benzimidazole-5-carboxamide
CID 131999992
tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate
CID 155456512
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986640
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-(cyclopropylmethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 166646858
1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 175550915
7-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-prop-2-enylbenzimidazol-4-yl]oxypropoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131999962
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate?
The IUPAC name of ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate (CID 146812859) is ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate is CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(C(=O)OCC)c21.
What is the InChIKey of ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate?
The InChIKey is SAMNTIUNCLBRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-5-8-26-17-14(20(30)31-7-3)10-13(18(22)28)11-15(17)23-21(26)24-19(29)16-9-12(4)25-27(16)6-2/h9-11H,5-8H2,1-4H3,(H2,22,28)(H,23,24,29).
What are the key properties of ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate?
ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate is sourced from PubChem (CID 146812859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).