3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid

C18H18F3N3O3 — CID 119220762

IUPAC3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1
InChIInChI=1S/C18H18F3N3O3/c1-10(7-15(25)26)23-17(27)14-9-22-24(16(14)11-5-6-11)13-4-2-3-12(8-13)18(19,20)21/h2-4,8-11H,5-7H2,1H3,(H,23,27)(H,25,26)
InChIKeySAGJVXHSOXDDHT-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.36
Rot. Bonds6

About 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid

3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid (PubChem CID 119220762) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
PubChem CID119220762
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1
InChIInChI=1S/C18H18F3N3O3/c1-10(7-15(25)26)23-17(27)14-9-22-24(16(14)11-5-6-11)13-4-2-3-12(8-13)18(19,20)21/h2-4,8-11H,5-7H2,1H3,(H,23,27)(H,25,26)
InChIKeySAGJVXHSOXDDHT-UHFFFAOYSA-N
XLogP3.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

N,5-dicyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51077946
1-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]-3-methylurea
CID 86835873
5-cyclopropyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 120944942
5-cyclopropyl-N-[(3,5-difluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55609641
5-cyclopropyl-N-[1-[4-(cyclopropylcarbamoylamino)phenyl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112833603
N-[(2S)-1-aminopropan-2-yl]-5-cyclopropyl-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 120505954
5-cyclopropyl-N-(1-methoxypropan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 42949053
N-[(2S)-1-aminopropan-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 120506039
5-cyclopropyl-N-piperidin-4-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119385987
5-cyclopropyl-N-(piperidin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119460053
N-[2-chloro-5-(propanoylamino)phenyl]-5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112836032
(2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119244624

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid (CID 119220762) is 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1.
What is the InChIKey of 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid?
The InChIKey is SAGJVXHSOXDDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-10(7-15(25)26)23-17(27)14-9-22-24(16(14)11-5-6-11)13-4-2-3-12(8-13)18(19,20)21/h2-4,8-11H,5-7H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid?
3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119220762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).