N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H13F4N7O2 — CID 176517969

IUPACN-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC/C(=C(/F)NC(=O)c1cnn(-c2cccc3c2C=CNC3=C=O)c1C(F)(F)F)n1nccn1
InChIInChI=1S/C20H13F4N7O2/c1-11(31-26-7-8-27-31)18(21)29-19(33)14-9-28-30(17(14)20(22,23)24)16-4-2-3-12-13(16)5-6-25-15(12)10-32/h2-9,25H,1H3,(H,29,33)/b18-11+
InChIKeyDTSPMCUMJDTLPD-WOJGMQOQSA-N
MW459.36 g/mol
LogP2.77
Rot. Bonds4

About N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 176517969) has the molecular formula C20H13F4N7O2 and a molecular weight of 459.36 g/mol. Its IUPAC name is N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID176517969
Molecular FormulaC20H13F4N7O2
Molecular Weight459.36 g/mol
Exact Mass459.11
IUPAC NameN-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESC/C(=C(/F)NC(=O)c1cnn(-c2cccc3c2C=CNC3=C=O)c1C(F)(F)F)n1nccn1
InChIInChI=1S/C20H13F4N7O2/c1-11(31-26-7-8-27-31)18(21)29-19(33)14-9-28-30(17(14)20(22,23)24)16-4-2-3-12-13(16)5-6-25-15(12)10-32/h2-9,25H,1H3,(H,29,33)/b18-11+
InChIKeyDTSPMCUMJDTLPD-WOJGMQOQSA-N
XLogP2.77
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-4-(1,2,4-triazol-1-yl)-1,3-thiazol-2-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 176517949
N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 176517941
[5-[5-(trifluoromethyl)pyrazol-1-yl]-2H-isoquinolin-1-ylidene]methanone
CID 176540820
1-[1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-5-(trifluoromethyl)-1,6-naphthyridin-4-one
CID 176540834
3-(5-bromo-1,6-naphthyridin-3-yl)-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 176540822
N-[(2E,4Z)-4-chloro-5-(methylideneamino)-5-(triazol-2-yl)penta-2,4-dien-2-yl]-1-(2-methyl-1-oxoisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135137109
1-(1-sulfanyl-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[6-(trifluoromethyl)pyridazin-4-yl]pyrazole-4-carboxamide
CID 175491592
1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 82527528
N-(2-amino-2-methylpropyl)-1-(2-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119630562
1-(2-fluorophenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112821490
1-(2-nitro-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 176658745
1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175836222

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 176517969) is N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is C/C(=C(/F)NC(=O)c1cnn(-c2cccc3c2C=CNC3=C=O)c1C(F)(F)F)n1nccn1.
What is the InChIKey of N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DTSPMCUMJDTLPD-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H13F4N7O2/c1-11(31-26-7-8-27-31)18(21)29-19(33)14-9-28-30(17(14)20(22,23)24)16-4-2-3-12-13(16)5-6-25-15(12)10-32/h2-9,25H,1H3,(H,29,33)/b18-11+.
What are the key properties of N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 459.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-fluoro-2-(triazol-2-yl)prop-1-enyl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 176517969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).