4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide

C19H21N7O2 — CID 71288613

IUPAC4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H21N7O2/c1-25-16(14(12-21-25)19(28)26-10-5-11-26)18(27)20-9-8-15-22-17(24-23-15)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H,20,27)(H,22,23,24)
InChIKeyXKXYRSPUXMBFED-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.02
Rot. Bonds6

About 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide (PubChem CID 71288613) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide
PubChem CID71288613
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide
SMILESCn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H21N7O2/c1-25-16(14(12-21-25)19(28)26-10-5-11-26)18(27)20-9-8-15-22-17(24-23-15)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H,20,27)(H,22,23,24)
InChIKeyXKXYRSPUXMBFED-UHFFFAOYSA-N
XLogP1.02
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide (CID 71288613) is 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide is Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide?
The InChIKey is XKXYRSPUXMBFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-25-16(14(12-21-25)19(28)26-10-5-11-26)18(27)20-9-8-15-22-17(24-23-15)13-6-3-2-4-7-13/h2-4,6-7,12H,5,8-11H2,1H3,(H,20,27)(H,22,23,24).
What are the key properties of 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 71288613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).