4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide

C19H21ClN6O2 — CID 71288564

IUPAC4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C19H21ClN6O2/c1-24-15-5-4-12(20)10-14(15)23-16(24)6-7-21-18(27)17-13(11-22-25(17)2)19(28)26-8-3-9-26/h4-5,10-11H,3,6-9H2,1-2H3,(H,21,27)
InChIKeyKTJSWFOUCQJZPW-UHFFFAOYSA-N
MW400.87 g/mol
LogP1.78
Rot. Bonds5

About 4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide

4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 71288564) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID71288564
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc2cc(Cl)ccc2n1C
InChIInChI=1S/C19H21ClN6O2/c1-24-15-5-4-12(20)10-14(15)23-16(24)6-7-21-18(27)17-13(11-22-25(17)2)19(28)26-8-3-9-26/h4-5,10-11H,3,6-9H2,1-2H3,(H,21,27)
InChIKeyKTJSWFOUCQJZPW-UHFFFAOYSA-N
XLogP1.78
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide (CID 71288564) is 4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide is Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc2cc(Cl)ccc2n1C.
What is the InChIKey of 4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is KTJSWFOUCQJZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-24-15-5-4-12(20)10-14(15)23-16(24)6-7-21-18(27)17-13(11-22-25(17)2)19(28)26-8-3-9-26/h4-5,10-11H,3,6-9H2,1-2H3,(H,21,27).
What are the key properties of 4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71288564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).