5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide

C14H18N6O2 — CID 91922754

IUPAC5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide
SMILESO=C(NC1CCc2n[nH]c(=O)n2CC1)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C14H18N6O2/c21-13(11-7-10(16-17-11)8-1-2-8)15-9-3-4-12-18-19-14(22)20(12)6-5-9/h7-9H,1-6H2,(H,15,21)(H,16,17)(H,19,22)
InChIKeyYXCWTFCBWBNOOL-UHFFFAOYSA-N
MW302.34 g/mol
LogP0.31
Rot. Bonds3

About 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide

5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide (PubChem CID 91922754) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide
PubChem CID91922754
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide
SMILESO=C(NC1CCc2n[nH]c(=O)n2CC1)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C14H18N6O2/c21-13(11-7-10(16-17-11)8-1-2-8)15-9-3-4-12-18-19-14(22)20(12)6-5-9/h7-9H,1-6H2,(H,15,21)(H,16,17)(H,19,22)
InChIKeyYXCWTFCBWBNOOL-UHFFFAOYSA-N
XLogP0.31
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide (CID 91922754) is 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide is O=C(NC1CCc2n[nH]c(=O)n2CC1)c1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is YXCWTFCBWBNOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c21-13(11-7-10(16-17-11)8-1-2-8)15-9-3-4-12-18-19-14(22)20(12)6-5-9/h7-9H,1-6H2,(H,15,21)(H,16,17)(H,19,22).
What are the key properties of 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide?
5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 302.34 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-(3-oxo-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 91922754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).