(3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H13F3N4O2 — CID 138057987

IUPAC(3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cccc1-n1cccn1
InChIInChI=1S/C16H13F3N4O2/c17-16(18,19)12-9-22(8-11(12)15(24)25)13-3-1-4-14(10(13)7-20)23-6-2-5-21-23/h1-6,11-12H,8-9H2,(H,24,25)/t11-,12-/m1/s1
InChIKeyGILSGQMNECCLIE-VXGBXAGGSA-N
MW350.30 g/mol
LogP2.44
Rot. Bonds3

About (3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 138057987) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is (3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID138057987
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name(3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESN#Cc1c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cccc1-n1cccn1
InChIInChI=1S/C16H13F3N4O2/c17-16(18,19)12-9-22(8-11(12)15(24)25)13-3-1-4-14(10(13)7-20)23-6-2-5-21-23/h1-6,11-12H,8-9H2,(H,24,25)/t11-,12-/m1/s1
InChIKeyGILSGQMNECCLIE-VXGBXAGGSA-N
XLogP2.44
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(4-cyano-2-fluorophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064074
(3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063676
(3S,4S)-1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064101
(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 122063982
6-[(3S,4S)-3-carboxy-4-(trifluoromethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 122063960
(3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064007
(3S,4S)-1-[1-(3-pyrazol-1-ylphenyl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122004591
(3S,4S)-1-(2-cyano-6-methyl-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063693
(3S,4S)-1-quinolin-2-yl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064088
(3S,4S)-4-(trifluoromethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 122064060
1-(2-cyano-3-fluorophenyl)pyrazole-4-carboxylic acid
CID 79522262
2-fluoro-6-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166605489

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 138057987) is (3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is N#Cc1c(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cccc1-n1cccn1.
What is the InChIKey of (3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GILSGQMNECCLIE-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c17-16(18,19)12-9-22(8-11(12)15(24)25)13-3-1-4-14(10(13)7-20)23-6-2-5-21-23/h1-6,11-12H,8-9H2,(H,24,25)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.30 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-cyano-3-pyrazol-1-ylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138057987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).