(3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

C13H16Cl2F3N3O3 — CID 120949168

IUPAC(3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1nn(CC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)c1Cl.Cl
InChIInChI=1S/C13H15ClF3N3O3.ClH/c1-6-11(14)7(2)20(18-6)5-10(21)19-3-8(12(22)23)9(4-19)13(15,16)17;/h8-9H,3-5H2,1-2H3,(H,22,23);1H/t8-,9-;/m1./s1
InChIKeyRMISJILCVRUDGU-VTLYIQCISA-N
MW390.19 g/mol
LogP2.30
Rot. Bonds3

About (3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride

(3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 120949168) has the molecular formula C13H16Cl2F3N3O3 and a molecular weight of 390.19 g/mol. Its IUPAC name is (3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID120949168
Molecular FormulaC13H16Cl2F3N3O3
Molecular Weight390.19 g/mol
Exact Mass389.05
IUPAC Name(3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCc1nn(CC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)c1Cl.Cl
InChIInChI=1S/C13H15ClF3N3O3.ClH/c1-6-11(14)7(2)20(18-6)5-10(21)19-3-8(12(22)23)9(4-19)13(15,16)17;/h8-9H,3-5H2,1-2H3,(H,22,23);1H/t8-,9-;/m1./s1
InChIKeyRMISJILCVRUDGU-VTLYIQCISA-N
XLogP2.30
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride (CID 120949168) is (3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is Cc1nn(CC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)c(C)c1Cl.Cl.
What is the InChIKey of (3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is RMISJILCVRUDGU-VTLYIQCISA-N. The full InChI is InChI=1S/C13H15ClF3N3O3.ClH/c1-6-11(14)7(2)20(18-6)5-10(21)19-3-8(12(22)23)9(4-19)13(15,16)17;/h8-9H,3-5H2,1-2H3,(H,22,23);1H/t8-,9-;/m1./s1.
What are the key properties of (3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 390.19 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 120949168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).