1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one

C19H26N6O — CID 72854864

IUPAC1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C19H26N6O/c1-2-3-5-18(26)23-12-8-15(9-13-23)19-22-21-17(25(19)16-6-7-16)14-24-11-4-10-20-24/h2,4,10-11,15-16H,1,3,5-9,12-14H2
InChIKeyFSOSWXLTRUQCFA-UHFFFAOYSA-N
MW354.46 g/mol
LogP2.53
Rot. Bonds7

About 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one

1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one (PubChem CID 72854864) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one
PubChem CID72854864
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one
SMILESC=CCCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1
InChIInChI=1S/C19H26N6O/c1-2-3-5-18(26)23-12-8-15(9-13-23)19-22-21-17(25(19)16-6-7-16)14-24-11-4-10-20-24/h2,4,10-11,15-16H,1,3,5-9,12-14H2
InChIKeyFSOSWXLTRUQCFA-UHFFFAOYSA-N
XLogP2.53
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one?
The IUPAC name of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one (CID 72854864) is 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one is C=CCCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1.
What is the InChIKey of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one?
The InChIKey is FSOSWXLTRUQCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-2-3-5-18(26)23-12-8-15(9-13-23)19-22-21-17(25(19)16-6-7-16)14-24-11-4-10-20-24/h2,4,10-11,15-16H,1,3,5-9,12-14H2.
What are the key properties of 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one?
1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one has a molecular weight of 354.46 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 72854864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).