3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one

C18H13ClN6O2 — CID 135968229

IUPAC3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one
SMILESNc1cc(-c2ccc(Cl)cc2)nn1-c1nnc(/C=C/c2ccco2)c(=O)[nH]1
InChIInChI=1S/C18H13ClN6O2/c19-12-5-3-11(4-6-12)15-10-16(20)25(24-15)18-21-17(26)14(22-23-18)8-7-13-2-1-9-27-13/h1-10H,20H2,(H,21,23,26)/b8-7+
InChIKeyPJEJGBLYEARDOH-BQYQJAHWSA-N
MW380.80 g/mol
LogP3.02
Rot. Bonds4

About 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one

3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one (PubChem CID 135968229) has the molecular formula C18H13ClN6O2 and a molecular weight of 380.80 g/mol. Its IUPAC name is 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one
PubChem CID135968229
Molecular FormulaC18H13ClN6O2
Molecular Weight380.80 g/mol
Exact Mass380.08
IUPAC Name3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one
SMILESNc1cc(-c2ccc(Cl)cc2)nn1-c1nnc(/C=C/c2ccco2)c(=O)[nH]1
InChIInChI=1S/C18H13ClN6O2/c19-12-5-3-11(4-6-12)15-10-16(20)25(24-15)18-21-17(26)14(22-23-18)8-7-13-2-1-9-27-13/h1-10H,20H2,(H,21,23,26)/b8-7+
InChIKeyPJEJGBLYEARDOH-BQYQJAHWSA-N
XLogP3.02
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyano-3-(furan-2-yl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)prop-2-enamide
CID 2421445
(2Z)-N-[2-(4-chlorophenyl)-2H,4H,6H-thieno[3,4-c]pyrazol-3-yl]-3-(furan-2-yl)prop-2-enamide
CID 6042374
(4-Chlorophenyl)-[4-(2-furyl)-6-imino-3-methyl-4,7-dihydropyrazolo[3,4-d][1,3]thiazin-1-yl]methanone
CID 376859
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2550150
(Z)-N-(2-(4-chlorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-3-(furan-2-yl)acrylamide
CID 16812338
4-chloro-N-(1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-(furan-2-yl)-1H-pyrazol-5-yl)benzamide
CID 135955409
(Z)-N-(1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-(furan-2-yl)-1H-pyrazol-5-yl)-3-phenylacrylamide
CID 135955414
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-(furan-2-yl)propanamide
CID 52555202
1-(4-chlorophenyl)-5-[(furan-2-ylmethylamino)methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135880358
4-(furan-2-yl)-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135562132
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-2-methylfuran-3-carboxamide
CID 52555205
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]furan-2-carboxamide
CID 55476048

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one (CID 135968229) is 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one is Nc1cc(-c2ccc(Cl)cc2)nn1-c1nnc(/C=C/c2ccco2)c(=O)[nH]1.
What is the InChIKey of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one?
The InChIKey is PJEJGBLYEARDOH-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H13ClN6O2/c19-12-5-3-11(4-6-12)15-10-16(20)25(24-15)18-21-17(26)14(22-23-18)8-7-13-2-1-9-27-13/h1-10H,20H2,(H,21,23,26)/b8-7+.
What are the key properties of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one?
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one has a molecular weight of 380.80 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-[(E)-2-(furan-2-yl)ethenyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135968229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).