8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C17H17ClN4O2 — CID 171806632

IUPAC8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC=CCOc1nc2c(-c3ccc(Cl)cc3)c(C(C)C)nn2c(=O)[nH]1
InChIInChI=1S/C17H17ClN4O2/c1-4-9-24-16-19-15-13(11-5-7-12(18)8-6-11)14(10(2)3)21-22(15)17(23)20-16/h4-8,10H,1,9H2,2-3H3,(H,19,20,23)
InChIKeyPNUGQDCPIXOVPV-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.43
Rot. Bonds5

About 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 171806632) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID171806632
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESC=CCOc1nc2c(-c3ccc(Cl)cc3)c(C(C)C)nn2c(=O)[nH]1
InChIInChI=1S/C17H17ClN4O2/c1-4-9-24-16-19-15-13(11-5-7-12(18)8-6-11)14(10(2)3)21-22(15)17(23)20-16/h4-8,10H,1,9H2,2-3H3,(H,19,20,23)
InChIKeyPNUGQDCPIXOVPV-UHFFFAOYSA-N
XLogP3.43
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(4-chlorophenyl)-2-(2-fluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807134
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-ynoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806815
8-(4-chlorophenyl)-7-propan-2-yl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807166
8-(3-chloro-4-fluorophenyl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806964
8-(3-chloro-5-fluorophenyl)-7-propan-2-yl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806794
8-(4-chlorophenyl)-7-ethyl-2-(2-fluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one;difluoromethane
CID 171806953
8-(4-chlorophenyl)-2-(2-fluoroethoxy)-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-7-carbonitrile
CID 171806884
8-(4,5-dichlorothiophen-2-yl)-2-(2,2-difluoroethoxy)-7-propan-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806563
8-(4-chlorophenyl)-7-cyclopropyl-2-(2,2,2-trifluoroethoxy)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806546
8-(4-chlorophenyl)-2-(2,2-difluoroethoxy)-7-pyridin-2-yl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807100
2-(2,2-difluoroethoxy)-7-(difluoromethyl)-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807155
difluoromethane;2-(2-fluoroethoxy)-8-(4-fluorophenyl)-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171807089

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 171806632) is 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is C=CCOc1nc2c(-c3ccc(Cl)cc3)c(C(C)C)nn2c(=O)[nH]1.
What is the InChIKey of 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is PNUGQDCPIXOVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-4-9-24-16-19-15-13(11-5-7-12(18)8-6-11)14(10(2)3)21-22(15)17(23)20-16/h4-8,10H,1,9H2,2-3H3,(H,19,20,23).
What are the key properties of 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 344.80 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-propan-2-yl-2-prop-2-enoxy-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 171806632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).