3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid

C18H16F3N3O3 — CID 167789748

IUPAC3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1c(C(=O)NC23CC(C(=O)O)(C2)C3)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O3/c1-10-13(14(25)23-17-7-16(8-17,9-17)15(26)27)6-22-24(10)12-4-2-3-11(5-12)18(19,20)21/h2-6H,7-9H2,1H3,(H,23,25)(H,26,27)
InChIKeyCCSCROVZBWUQQN-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.94
Rot. Bonds4

About 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 167789748) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID167789748
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1c(C(=O)NC23CC(C(=O)O)(C2)C3)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N3O3/c1-10-13(14(25)23-17-7-16(8-17,9-17)15(26)27)6-22-24(10)12-4-2-3-11(5-12)18(19,20)21/h2-6H,7-9H2,1H3,(H,23,25)(H,26,27)
InChIKeyCCSCROVZBWUQQN-UHFFFAOYSA-N
XLogP2.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid with MolForge

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Related Compounds

N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
(2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119244624
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
CID 119360282
N-(3,4-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18208842
N-(3,5-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18290570
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119384458
N-(2,6-diethylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46514572
N-(4-bromo-3-methylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18267919
N-[(2S)-1-aminopropan-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 120506039
N-(3-chloro-2-methylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18206842
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 167789748) is 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid is Cc1c(C(=O)NC23CC(C(=O)O)(C2)C3)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is CCSCROVZBWUQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-10-13(14(25)23-17-7-16(8-17,9-17)15(26)27)6-22-24(10)12-4-2-3-11(5-12)18(19,20)21/h2-6H,7-9H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 379.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 167789748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).