3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid

C22H25N7O4 — CID 175117303

IUPAC3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid
SMILESCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(C#CCNC(=O)O)c21
InChIInChI=1S/C22H25N7O4/c1-4-9-28-18-14(7-6-8-24-22(32)33)11-15(19(23)30)12-16(18)25-21(28)26-20(31)17-10-13(3)27-29(17)5-2/h10-12,24H,4-5,8-9H2,1-3H3,(H2,23,30)(H,32,33)(H,25,26,31)
InChIKeyIBDBYSIWWCEGIM-UHFFFAOYSA-N
MW451.49 g/mol
LogP1.94
Rot. Bonds7

About 3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid

3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid (PubChem CID 175117303) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid.

Molecular Properties

Compound Name3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid
PubChem CID175117303
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Name3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid
SMILESCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(C#CCNC(=O)O)c21
InChIInChI=1S/C22H25N7O4/c1-4-9-28-18-14(7-6-8-24-22(32)33)11-15(19(23)30)12-16(18)25-21(28)26-20(31)17-10-13(3)27-29(17)5-2/h10-12,24H,4-5,8-9H2,1-3H3,(H2,23,30)(H,32,33)(H,25,26,31)
InChIKeyIBDBYSIWWCEGIM-UHFFFAOYSA-N
XLogP1.94
TPSA157.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate
CID 146812859
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]-1-propyl-7-[2-(sulfamoylamino)ethoxy]benzimidazole-5-carboxamide
CID 155456462
tert-butyl N-[3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]oxypropyl]carbamate
CID 155456512
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid
CID 146315852
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
7-[3-[(2-chloroacetyl)amino]propoxy]-1-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 166646954
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
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986640
1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide
CID 155146422
3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]propyl N-phenylcarbamate
CID 175550842

Frequently Asked Questions

What is the IUPAC name of 3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid?
The IUPAC name of 3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid (CID 175117303) is 3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid.
What is the SMILES notation for 3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid?
The canonical SMILES for 3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid is CCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(C#CCNC(=O)O)c21.
What is the InChIKey of 3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid?
The InChIKey is IBDBYSIWWCEGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4/c1-4-9-28-18-14(7-6-8-24-22(32)33)11-15(19(23)30)12-16(18)25-21(28)26-20(31)17-10-13(3)27-29(17)5-2/h10-12,24H,4-5,8-9H2,1-3H3,(H2,23,30)(H,32,33)(H,25,26,31).
What are the key properties of 3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid?
3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid has a molecular weight of 451.49 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid is sourced from PubChem (CID 175117303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).