(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H15ClF3N3O2 — CID 122045477

IUPAC(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnn(-c3ccc(Cl)cc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O2/c17-11-1-3-12(4-2-11)23-7-10(5-21-23)6-22-8-13(15(24)25)14(9-22)16(18,19)20/h1-5,7,13-14H,6,8-9H2,(H,24,25)/t13-,14-/m1/s1
InChIKeyJOQNAPNRPVFIHT-ZIAGYGMSSA-N
MW373.76 g/mol
LogP3.22
Rot. Bonds4

About (3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045477) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is (3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045477
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnn(-c3ccc(Cl)cc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O2/c17-11-1-3-12(4-2-11)23-7-10(5-21-23)6-22-8-13(15(24)25)14(9-22)16(18,19)20/h1-5,7,13-14H,6,8-9H2,(H,24,25)/t13-,14-/m1/s1
InChIKeyJOQNAPNRPVFIHT-ZIAGYGMSSA-N
XLogP3.22
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942837
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951779
(3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954532
(3S,4S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954587
(3S,4S)-1-[[4-(cyclopropylmethoxy)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045551
(3S,4S)-1-[(5-chloro-2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953788
6-methyl-1-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122124583
(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 131958258
(4aS,7aS)-6-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99628803
(3R,4R)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134703504

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045477) is (3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnn(-c3ccc(Cl)cc3)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JOQNAPNRPVFIHT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c17-11-1-3-12(4-2-11)23-7-10(5-21-23)6-22-8-13(15(24)25)14(9-22)16(18,19)20/h1-5,7,13-14H,6,8-9H2,(H,24,25)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 373.76 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).