(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C17H16F3N3O3 — CID 120951779

IUPAC(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2cnn(-c3ccccc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)14-10-22(9-13(14)16(25)26)15(24)6-11-7-21-23(8-11)12-4-2-1-3-5-12/h1-5,7-8,13-14H,6,9-10H2,(H,25,26)/t13-,14-/m1/s1
InChIKeyOEGNATRVFVTWTR-ZIAGYGMSSA-N
MW367.33 g/mol
LogP2.14
Rot. Bonds4

About (3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951779) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is (3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951779
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2cnn(-c3ccccc3)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)14-10-22(9-13(14)16(25)26)15(24)6-11-7-21-23(8-11)12-4-2-1-3-5-12/h1-5,7-8,13-14H,6,9-10H2,(H,25,26)/t13-,14-/m1/s1
InChIKeyOEGNATRVFVTWTR-ZIAGYGMSSA-N
XLogP2.14
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(2-naphthalen-2-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949274
(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950216
2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
(3S,4S)-1-[(1-phenylpyrazol-4-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120942837
(3S,4S)-1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045477
1-(2,4-dimethylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 71877362
(3S,4S)-1-(2-naphthalen-1-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120949149
2-(1-phenylpyrazol-4-yl)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 166203581
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 119635103
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 87030114
(3S,4S)-1-[3-(4-phenylpiperazin-1-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950964

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951779) is (3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2cnn(-c3ccccc3)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OEGNATRVFVTWTR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)14-10-22(9-13(14)16(25)26)15(24)6-11-7-21-23(8-11)12-4-2-1-3-5-12/h1-5,7-8,13-14H,6,9-10H2,(H,25,26)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 367.33 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).