(3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H13ClF3N3O3 — CID 120951635

IUPAC(3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cn[nH]c2-c2cccc(Cl)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O3/c17-9-3-1-2-8(4-9)13-10(5-21-22-13)14(24)23-6-11(15(25)26)12(7-23)16(18,19)20/h1-5,11-12H,6-7H2,(H,21,22)(H,25,26)/t11-,12-/m1/s1
InChIKeyCCHIWPXMNWSDRS-VXGBXAGGSA-N
MW387.75 g/mol
LogP3.07
Rot. Bonds3

About (3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951635) has the molecular formula C16H13ClF3N3O3 and a molecular weight of 387.75 g/mol. Its IUPAC name is (3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951635
Molecular FormulaC16H13ClF3N3O3
Molecular Weight387.75 g/mol
Exact Mass387.06
IUPAC Name(3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2cn[nH]c2-c2cccc(Cl)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H13ClF3N3O3/c17-9-3-1-2-8(4-9)13-10(5-21-22-13)14(24)23-6-11(15(25)26)12(7-23)16(18,19)20/h1-5,11-12H,6-7H2,(H,21,22)(H,25,26)/t11-,12-/m1/s1
InChIKeyCCHIWPXMNWSDRS-VXGBXAGGSA-N
XLogP3.07
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.75
LogP ≤ 53.07
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-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951635) is (3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2cn[nH]c2-c2cccc(Cl)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CCHIWPXMNWSDRS-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H13ClF3N3O3/c17-9-3-1-2-8(4-9)13-10(5-21-22-13)14(24)23-6-11(15(25)26)12(7-23)16(18,19)20/h1-5,11-12H,6-7H2,(H,21,22)(H,25,26)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[5-(3-chlorophenyl)-1H-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 387.75 g/mol, XLogP of 3.07, 3 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-pyrazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).