(3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H16F3N3O3 — CID 120951069

IUPAC(3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C1CC1
InChIInChI=1S/C14H16F3N3O3/c1-19-11(7-2-3-7)4-10(18-19)12(21)20-5-8(13(22)23)9(6-20)14(15,16)17/h4,7-9H,2-3,5-6H2,1H3,(H,22,23)/t8-,9-/m1/s1
InChIKeyKNYQHZLLOBQCGG-RKDXNWHRSA-N
MW331.29 g/mol
LogP1.63
Rot. Bonds3

About (3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951069) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is (3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951069
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name(3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C1CC1
InChIInChI=1S/C14H16F3N3O3/c1-19-11(7-2-3-7)4-10(18-19)12(21)20-5-8(13(22)23)9(6-20)14(15,16)17/h4,7-9H,2-3,5-6H2,1H3,(H,22,23)/t8-,9-/m1/s1
InChIKeyKNYQHZLLOBQCGG-RKDXNWHRSA-N
XLogP1.63
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951069) is (3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1nc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1C1CC1.
What is the InChIKey of (3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KNYQHZLLOBQCGG-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-19-11(7-2-3-7)4-10(18-19)12(21)20-5-8(13(22)23)9(6-20)14(15,16)17/h4,7-9H,2-3,5-6H2,1H3,(H,22,23)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).