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

C12H14BrF3N4O3 — CID 122014093

IUPAC(3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCn2cc(Br)cn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H14BrF3N4O3/c13-7-3-18-20(4-7)2-1-17-11(23)19-5-8(10(21)22)9(6-19)12(14,15)16/h3-4,8-9H,1-2,5-6H2,(H,17,23)(H,21,22)/t8-,9-/m1/s1
InChIKeyQUCJDZHFLFBXFQ-RKDXNWHRSA-N
MW399.17 g/mol
LogP1.55
Rot. Bonds4

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

(3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122014093) has the molecular formula C12H14BrF3N4O3 and a molecular weight of 399.17 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122014093
Molecular FormulaC12H14BrF3N4O3
Molecular Weight399.17 g/mol
Exact Mass398.02
IUPAC Name(3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCn2cc(Br)cn2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H14BrF3N4O3/c13-7-3-18-20(4-7)2-1-17-11(23)19-5-8(10(21)22)9(6-19)12(14,15)16/h3-4,8-9H,1-2,5-6H2,(H,17,23)(H,21,22)/t8-,9-/m1/s1
InChIKeyQUCJDZHFLFBXFQ-RKDXNWHRSA-N
XLogP1.55
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122014093) is (3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCCn2cc(Br)cn2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QUCJDZHFLFBXFQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H14BrF3N4O3/c13-7-3-18-20(4-7)2-1-17-11(23)19-5-8(10(21)22)9(6-19)12(14,15)16/h3-4,8-9H,1-2,5-6H2,(H,17,23)(H,21,22)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 399.17 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-bromopyrazol-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).