methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate

C17H16F3N3O3 — CID 998370

IUPACmethyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c1
InChIInChI=1S/C17H16F3N3O3/c1-26-16(25)11-3-2-4-12(7-11)21-15(24)9-23-13(10-5-6-10)8-14(22-23)17(18,19)20/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,24)
InChIKeyGIHCLPZIPPHDHR-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.20
Rot. Bonds5

About methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate

methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 998370) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate
PubChem CID998370
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Namemethyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c1
InChIInChI=1S/C17H16F3N3O3/c1-26-16(25)11-3-2-4-12(7-11)21-15(24)9-23-13(10-5-6-10)8-14(22-23)17(18,19)20/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,24)
InChIKeyGIHCLPZIPPHDHR-UHFFFAOYSA-N
XLogP3.20
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-(3-methyl-1-phenyl-1H-pyrazole-5-amido)benzoate
CID 20861278
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
ethyl 1-methyl-3-(3-toluidinocarbonyl)-1H-pyrazole-5-carboxylate
CID 843036
methyl 2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 6466448
(+)-1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 91884591
1-(3-(Aminomethyl)phenyl)-N-(5-((cyclopropylmethoxy)(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355729
1-(3-(aminomethyl)phenyl)-N-(5-((3-aminophenyl)(cyclopropylmethoxy)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355865
1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)-5-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356068
1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)-4-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356199
1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356266
1-(3-(aminomethyl)phenyl)-N-(3-(phenyl(propoxy)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665753
methyl 3-{[(1-methyl-1H-pyrazol-4-yl)carbonyl]amino}benzoate
CID 1223950

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate (CID 998370) is methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)c1.
What is the InChIKey of methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate?
The InChIKey is GIHCLPZIPPHDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-26-16(25)11-3-2-4-12(7-11)21-15(24)9-23-13(10-5-6-10)8-14(22-23)17(18,19)20/h2-4,7-8,10H,5-6,9H2,1H3,(H,21,24).
What are the key properties of methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate?
methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 367.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 998370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).