benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate

C19H24FN3O2 — CID 67518421

IUPACbenzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nn(C)c(C)c1C[C@H]1C[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24FN3O2/c1-13-18(14(2)22(3)21-13)10-17-9-16(20)11-23(17)19(24)25-12-15-7-5-4-6-8-15/h4-8,16-17H,9-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyXWORJWVMMJVJDC-IAGOWNOFSA-N
MW345.42 g/mol
LogP3.33
Rot. Bonds4

About benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate

benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 67518421) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID67518421
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Namebenzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1nn(C)c(C)c1C[C@H]1C[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24FN3O2/c1-13-18(14(2)22(3)21-13)10-17-9-16(20)11-23(17)19(24)25-12-15-7-5-4-6-8-15/h4-8,16-17H,9-12H2,1-3H3/t16-,17-/m1/s1
InChIKeyXWORJWVMMJVJDC-IAGOWNOFSA-N
XLogP3.33
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1H-Pyrazole-1-ethanol, 3,5-dimethyl-alpha-phenyl-, 1-acetate
CID 658211
US11028083, Example 12
CID 139451390
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 50832705
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 50832730
{2-[4-[1,3]Dioxolan-2-ylmethyl-5-(4-fluoro-phenyl)-1-isopropyl-1H-pyrazol-3-yl]-ethyl}-carbamic acid benzyl ester
CID 54754013
1-[5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-methyl-2-phenyl-1,3,4-oxadiazol-3(2H)-yl]-1-ethanone
CID 22576987
1-[(1-Ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methoxy]piperidine
CID 75518409
3-[1-(3,5-Difluorobenzyl)-2-pyrrolidinyl]-1-methyl-1,4,6,7-tetrahydropyrano[4,3-C]pyrazole
CID 132335665
3-[(2S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-1-(2-methoxyethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazole
CID 164639037
3-(4-Fluoro-phenyl)-2-isopropyl-7,8-dihydro-2H-1,2,6-triaza-azulene-6-carboxylic acid benzyl ester
CID 17753627
methyl (E)-3-[4-[[(2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
CID 58183062
1-[4-(Benzyloxy)butyl]-5-(4-fluorophenyl)-3-methyl-1H-pyrazole
CID 59281265

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate (CID 67518421) is benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate is Cc1nn(C)c(C)c1C[C@H]1C[C@@H](F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XWORJWVMMJVJDC-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-13-18(14(2)22(3)21-13)10-17-9-16(20)11-23(17)19(24)25-12-15-7-5-4-6-8-15/h4-8,16-17H,9-12H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-fluoro-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67518421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).