(3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol

C20H27FN4O2 — CID 28956817

IUPAC(3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN1C[C@H](O)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C20H27FN4O2/c1-14-18(15(2)25(22-14)17-5-3-16(21)4-6-17)11-23-12-19(20(26)13-23)24-7-9-27-10-8-24/h3-6,19-20,26H,7-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyJSGPFPOJXHJOHA-PMACEKPBSA-N
MW374.46 g/mol
LogP1.51
Rot. Bonds4

About (3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol

(3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol (PubChem CID 28956817) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is (3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
PubChem CID28956817
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name(3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN1C[C@H](O)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C20H27FN4O2/c1-14-18(15(2)25(22-14)17-5-3-16(21)4-6-17)11-23-12-19(20(26)13-23)24-7-9-27-10-8-24/h3-6,19-20,26H,7-13H2,1-2H3/t19-,20-/m0/s1
InChIKeyJSGPFPOJXHJOHA-PMACEKPBSA-N
XLogP1.51
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol (CID 28956817) is (3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol is Cc1nn(-c2ccc(F)cc2)c(C)c1CN1C[C@H](O)[C@@H](N2CCOCC2)C1.
What is the InChIKey of (3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
The InChIKey is JSGPFPOJXHJOHA-PMACEKPBSA-N. The full InChI is InChI=1S/C20H27FN4O2/c1-14-18(15(2)25(22-14)17-5-3-16(21)4-6-17)11-23-12-19(20(26)13-23)24-7-9-27-10-8-24/h3-6,19-20,26H,7-13H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol?
(3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol has a molecular weight of 374.46 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-4-morpholin-4-ylpyrrolidin-3-ol is sourced from PubChem (CID 28956817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).