3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide

C20H17ClF3N3O2 — CID 1257803

IUPAC3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2)c(C)c1Cl
InChIInChI=1S/C20H17ClF3N3O2/c1-12-18(21)13(2)27(26-12)11-14-4-3-5-15(10-14)19(28)25-16-6-8-17(9-7-16)29-20(22,23)24/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyKSPQRGFPQZQJSW-UHFFFAOYSA-N
MW423.82 g/mol
LogP5.35
Rot. Bonds5

About 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 1257803) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID1257803
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2)c(C)c1Cl
InChIInChI=1S/C20H17ClF3N3O2/c1-12-18(21)13(2)27(26-12)11-14-4-3-5-15(10-14)19(28)25-16-6-8-17(9-7-16)29-20(22,23)24/h3-10H,11H2,1-2H3,(H,25,28)
InChIKeyKSPQRGFPQZQJSW-UHFFFAOYSA-N
XLogP5.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]benzoyl}-4-(4-methoxyphenyl)piperazine
CID 1314825
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
N-[3-(4-chloro-2-methylpyrazol-3-yl)-4-[2-(2-methoxyethylamino)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 57786637
N-[4-(2-aminoethoxy)-3-(4-chloro-2-methylpyrazol-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 57814684
1-benzyl-5-chloro-3-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 2118839
1-benzyl-5-chloro-N-(4-ethoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 2489518
1-benzyl-3-(tert-butyl)-N'-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carbohydrazide
CID 2812565
N-[4-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24889856
Trans-2-Chloro-N-{4-[3-(4-methoxy-phenyl)-5-methyl-pyrazol-1-ylmethyl]-cyclohexyl}-5-trifluoromethyl-benzamide
CID 53357409
2-chloro-N-[4-[(3-methoxy-5-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53357535
2-chloro-N-[4-[(5-methoxy-3-methylpyrazol-1-yl)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 53357658
4-fluoro-3-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 72203147

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide (CID 1257803) is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide is Cc1nn(Cc2cccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2)c(C)c1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is KSPQRGFPQZQJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-12-18(21)13(2)27(26-12)11-14-4-3-5-15(10-14)19(28)25-16-6-8-17(9-7-16)29-20(22,23)24/h3-10H,11H2,1-2H3,(H,25,28).
What are the key properties of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide?
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 423.82 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 1257803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).