(3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O3 — CID 120949255

IUPAC(3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1
InChIInChI=1S/C12H14F3N3O3/c1-2-18-4-7(3-16-18)10(19)17-5-8(11(20)21)9(6-17)12(13,14)15/h3-4,8-9H,2,5-6H2,1H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyBPLAESZZKVVXKB-RKDXNWHRSA-N
MW305.26 g/mol
LogP1.24
Rot. Bonds3

About (3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120949255) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is (3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120949255
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name(3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1
InChIInChI=1S/C12H14F3N3O3/c1-2-18-4-7(3-16-18)10(19)17-5-8(11(20)21)9(6-17)12(13,14)15/h3-4,8-9H,2,5-6H2,1H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyBPLAESZZKVVXKB-RKDXNWHRSA-N
XLogP1.24
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-Ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709096
1-(3-Pyrazol-1-ylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709414
1-(1-Methylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709421
1-[(1-Methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709648
(1-Tert-butylpyrazol-4-yl)-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 72002119
2-[(1-Methylpyrazole-4-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258710
2-[(4-Carbamoylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 80996517
(1-tert-butylpyrazol-4-yl)-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97979114
(1-tert-butylpyrazol-4-yl)-[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 97979115
1-(1,3-Dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 102801260
1-[(1-Propylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 103573389
1-[(1-Propan-2-ylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 108388027

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120949255) is (3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCn1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cn1.
What is the InChIKey of (3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BPLAESZZKVVXKB-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-2-18-4-7(3-16-18)10(19)17-5-8(11(20)21)9(6-17)12(13,14)15/h3-4,8-9H,2,5-6H2,1H3,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-ethylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120949255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).