1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide

C20H13ClF3N5O2 — CID 53100457

IUPAC1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide
SMILESCn1cnc2c(C(=O)Nc3cccc(C(F)(F)F)c3)nn(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C20H13ClF3N5O2/c1-28-10-25-15-16(18(30)26-13-4-2-3-11(9-13)20(22,23)24)27-29(17(15)19(28)31)14-7-5-12(21)6-8-14/h2-10H,1H3,(H,26,30)
InChIKeyZPGIRRGVRGZRCI-UHFFFAOYSA-N
MW447.80 g/mol
LogP4.04
Rot. Bonds3

About 1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide

1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide (PubChem CID 53100457) has the molecular formula C20H13ClF3N5O2 and a molecular weight of 447.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide
PubChem CID53100457
Molecular FormulaC20H13ClF3N5O2
Molecular Weight447.80 g/mol
Exact Mass447.07
IUPAC Name1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide
SMILESCn1cnc2c(C(=O)Nc3cccc(C(F)(F)F)c3)nn(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C20H13ClF3N5O2/c1-28-10-25-15-16(18(30)26-13-4-2-3-11(9-13)20(22,23)24)27-29(17(15)19(28)31)14-7-5-12(21)6-8-14/h2-10H,1H3,(H,26,30)
InChIKeyZPGIRRGVRGZRCI-UHFFFAOYSA-N
XLogP4.04
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.80
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,1-bis(3-chlorophenyl)-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carboxamide
CID 53043099
4-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 44763083
1-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 20931902
4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156
5-methyl-1-phenyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 15944104
3-methyl-N-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide
CID 91802666
2-(4-chlorophenyl)-N-(2-methylpropyl)-3,5-dioxo-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxamide
CID 42835808
5-amino-1-phenyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 27262208
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
5-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109186547
N-(5-chloro-2-hydroxyphenyl)-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55436427
4-chloro-1-methyl-3-propyl-N-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
CID 850813

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide (CID 53100457) is 1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide is Cn1cnc2c(C(=O)Nc3cccc(C(F)(F)F)c3)nn(-c3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide?
The InChIKey is ZPGIRRGVRGZRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O2/c1-28-10-25-15-16(18(30)26-13-4-2-3-11(9-13)20(22,23)24)27-29(17(15)19(28)31)14-7-5-12(21)6-8-14/h2-10H,1H3,(H,26,30).
What are the key properties of 1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide?
1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide has a molecular weight of 447.80 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 53100457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).