4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide

C22H27N7O3 — CID 71288492

IUPAC4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCOCCn1nc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)cnn1C
InChIInChI=1S/C22H27N7O3/c1-27-19(17(15-24-27)22(31)28-11-6-12-28)21(30)23-10-9-18-25-20(16-7-4-3-5-8-16)26-29(18)13-14-32-2/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,23,30)
InChIKeyYFNYAFOMBYLDEI-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.14
Rot. Bonds9

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

4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 71288492) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID71288492
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCOCCn1nc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)cnn1C
InChIInChI=1S/C22H27N7O3/c1-27-19(17(15-24-27)22(31)28-11-6-12-28)21(30)23-10-9-18-25-20(16-7-4-3-5-8-16)26-29(18)13-14-32-2/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,23,30)
InChIKeyYFNYAFOMBYLDEI-UHFFFAOYSA-N
XLogP1.14
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide (CID 71288492) is 4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide is COCCn1nc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)cnn1C.
What is the InChIKey of 4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is YFNYAFOMBYLDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-27-19(17(15-24-27)22(31)28-11-6-12-28)21(30)23-10-9-18-25-20(16-7-4-3-5-8-16)26-29(18)13-14-32-2/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,23,30).
What are the key properties of 4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide?
4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-N-[2-[2-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71288492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).