3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one

C17H24N6O — CID 71896157

IUPAC3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCn1cccn1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C17H24N6O/c24-16(8-13-21-10-5-9-18-21)22-12-4-6-14(22)17-20-19-15-7-2-1-3-11-23(15)17/h5,9-10,14H,1-4,6-8,11-13H2
InChIKeyPNSPAJGGYXLPMP-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.95
Rot. Bonds4

About 3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one

3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 71896157) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID71896157
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCn1cccn1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C17H24N6O/c24-16(8-13-21-10-5-9-18-21)22-12-4-6-14(22)17-20-19-15-7-2-1-3-11-23(15)17/h5,9-10,14H,1-4,6-8,11-13H2
InChIKeyPNSPAJGGYXLPMP-UHFFFAOYSA-N
XLogP1.95
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one (CID 71896157) is 3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one is O=C(CCn1cccn1)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is PNSPAJGGYXLPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c24-16(8-13-21-10-5-9-18-21)22-12-4-6-14(22)17-20-19-15-7-2-1-3-11-23(15)17/h5,9-10,14H,1-4,6-8,11-13H2.
What are the key properties of 3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one?
3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 328.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 71896157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).