1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid

C14H12F3N3O3 — CID 29095638

IUPAC1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O3/c1-20-11(10(7-19-20)13(22)23)12(21)18-6-8-3-2-4-9(5-8)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,21)(H,22,23)
InChIKeyIICRTRCIGOPSMJ-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.07
Rot. Bonds4

About 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid

1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid (PubChem CID 29095638) has the molecular formula C14H12F3N3O3 and a molecular weight of 327.26 g/mol. Its IUPAC name is 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
PubChem CID29095638
Molecular FormulaC14H12F3N3O3
Molecular Weight327.26 g/mol
Exact Mass327.08
IUPAC Name1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3O3/c1-20-11(10(7-19-20)13(22)23)12(21)18-6-8-3-2-4-9(5-8)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,21)(H,22,23)
InChIKeyIICRTRCIGOPSMJ-UHFFFAOYSA-N
XLogP2.07
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 115330327
1-methyl-5-[3-(trifluoromethyl)phenoxy]carbonylpyrazole-4-carboxylic acid
CID 117218974
1,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 35763919
1-methyl-4-[[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]carbamoyl]pyrazole-5-carboxylic acid
CID 19496389
2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid
CID 120822190
5-amino-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 43337163
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623698
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162886
4-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2-carboxamide
CID 43642800

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid (CID 29095638) is 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid?
The InChIKey is IICRTRCIGOPSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O3/c1-20-11(10(7-19-20)13(22)23)12(21)18-6-8-3-2-4-9(5-8)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid has a molecular weight of 327.26 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 29095638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).