methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

C19H22FN3O3 — CID 16667845

IUPACmethyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCCn1ncc(C(=O)N2C[C@H](C(=O)OC)[C@@H](c3ccc(F)cc3)C2)c1C
InChIInChI=1S/C19H22FN3O3/c1-4-23-12(2)15(9-21-23)18(24)22-10-16(17(11-22)19(25)26-3)13-5-7-14(20)8-6-13/h5-9,16-17H,4,10-11H2,1-3H3/t16-,17+/m1/s1
InChIKeyOASUQEVXOJQEAK-SJORKVTESA-N
MW359.40 g/mol
LogP2.38
Rot. Bonds4

About methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 16667845) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
PubChem CID16667845
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Namemethyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCCn1ncc(C(=O)N2C[C@H](C(=O)OC)[C@@H](c3ccc(F)cc3)C2)c1C
InChIInChI=1S/C19H22FN3O3/c1-4-23-12(2)15(9-21-23)18(24)22-10-16(17(11-22)19(25)26-3)13-5-7-14(20)8-6-13/h5-9,16-17H,4,10-11H2,1-3H3/t16-,17+/m1/s1
InChIKeyOASUQEVXOJQEAK-SJORKVTESA-N
XLogP2.38
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate (CID 16667845) is methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is CCn1ncc(C(=O)N2C[C@H](C(=O)OC)[C@@H](c3ccc(F)cc3)C2)c1C.
What is the InChIKey of methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is OASUQEVXOJQEAK-SJORKVTESA-N. The full InChI is InChI=1S/C19H22FN3O3/c1-4-23-12(2)15(9-21-23)18(24)22-10-16(17(11-22)19(25)26-3)13-5-7-14(20)8-6-13/h5-9,16-17H,4,10-11H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-(1-ethyl-5-methylpyrazole-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 16667845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).