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

C16H22N6O — CID 91922615

IUPACN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC2CCc3nnc(C4CC4)n3CC2)cn1
InChIInChI=1S/C16H22N6O/c1-2-21-10-12(9-17-21)16(23)18-13-5-6-14-19-20-15(11-3-4-11)22(14)8-7-13/h9-11,13H,2-8H2,1H3,(H,18,23)
InChIKeyNDYSGAQHWFYLNC-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.51
Rot. Bonds4

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

N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide (PubChem CID 91922615) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide
PubChem CID91922615
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC NameN-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC2CCc3nnc(C4CC4)n3CC2)cn1
InChIInChI=1S/C16H22N6O/c1-2-21-10-12(9-17-21)16(23)18-13-5-6-14-19-20-15(11-3-4-11)22(14)8-7-13/h9-11,13H,2-8H2,1H3,(H,18,23)
InChIKeyNDYSGAQHWFYLNC-UHFFFAOYSA-N
XLogP1.51
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide?
The IUPAC name of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide (CID 91922615) is N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)NC2CCc3nnc(C4CC4)n3CC2)cn1.
What is the InChIKey of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide?
The InChIKey is NDYSGAQHWFYLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-2-21-10-12(9-17-21)16(23)18-13-5-6-14-19-20-15(11-3-4-11)22(14)8-7-13/h9-11,13H,2-8H2,1H3,(H,18,23).
What are the key properties of N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide?
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-1-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 91922615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).