(3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H15ClF3N3O2 — CID 122045651

IUPAC(3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cn[nH]c2-c2cccc(Cl)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O2/c17-11-3-1-2-9(4-11)14-10(5-21-22-14)6-23-7-12(15(24)25)13(8-23)16(18,19)20/h1-5,12-13H,6-8H2,(H,21,22)(H,24,25)/t12-,13-/m1/s1
InChIKeyWIMZXGPSCHJOCC-CHWSQXEVSA-N
MW373.76 g/mol
LogP3.42
Rot. Bonds4

About (3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045651) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is (3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045651
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name(3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cn[nH]c2-c2cccc(Cl)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H15ClF3N3O2/c17-11-3-1-2-9(4-11)14-10(5-21-22-14)6-23-7-12(15(24)25)13(8-23)16(18,19)20/h1-5,12-13H,6-8H2,(H,21,22)(H,24,25)/t12-,13-/m1/s1
InChIKeyWIMZXGPSCHJOCC-CHWSQXEVSA-N
XLogP3.42
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045651) is (3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cn[nH]c2-c2cccc(Cl)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WIMZXGPSCHJOCC-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c17-11-3-1-2-9(4-11)14-10(5-21-22-14)6-23-7-12(15(24)25)13(8-23)16(18,19)20/h1-5,12-13H,6-8H2,(H,21,22)(H,24,25)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 373.76 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).