1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H14ClF3N4O2 — CID 86946548

IUPAC1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#CCOc1cccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C20H14ClF3N4O2/c21-14-4-6-15(7-5-14)28-18(20(22,23)24)17(12-27-28)19(29)26-11-13-2-1-3-16(10-13)30-9-8-25/h1-7,10,12H,9,11H2,(H,26,29)
InChIKeyCXLWLYMRARVLAZ-UHFFFAOYSA-N
MW434.81 g/mol
LogP4.38
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86946548) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86946548
Molecular FormulaC20H14ClF3N4O2
Molecular Weight434.81 g/mol
Exact Mass434.08
IUPAC Name1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESN#CCOc1cccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C20H14ClF3N4O2/c21-14-4-6-15(7-5-14)28-18(20(22,23)24)17(12-27-28)19(29)26-11-13-2-1-3-16(10-13)30-9-8-25/h1-7,10,12H,9,11H2,(H,26,29)
InChIKeyCXLWLYMRARVLAZ-UHFFFAOYSA-N
XLogP4.38
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.81
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid
CID 10118010
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46666819
1-(4-chlorophenyl)-N-[2-(3-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91583772
1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46597950
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
1-(4-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 50904512
1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33103491
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
N-[(6-methoxynaphthalen-2-yl)methyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46552744

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 86946548) is 1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is N#CCOc1cccc(CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CXLWLYMRARVLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c21-14-4-6-15(7-5-14)28-18(20(22,23)24)17(12-27-28)19(29)26-11-13-2-1-3-16(10-13)30-9-8-25/h1-7,10,12H,9,11H2,(H,26,29).
What are the key properties of 1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 434.81 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[3-(cyanomethoxy)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86946548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).