methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate

C17H20FN3O2 — CID 97160328

IUPACmethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CCN(Cc2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C17H20FN3O2/c1-17(16(22)23-2)7-8-21(11-17)10-13-9-19-20-15(13)12-3-5-14(18)6-4-12/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeyLPCVUQQIOYIKNY-KRWDZBQOSA-N
MW317.36 g/mol
LogP2.60
Rot. Bonds4

About methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate

methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate (PubChem CID 97160328) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate
PubChem CID97160328
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Namemethyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CCN(Cc2cn[nH]c2-c2ccc(F)cc2)C1
InChIInChI=1S/C17H20FN3O2/c1-17(16(22)23-2)7-8-21(11-17)10-13-9-19-20-15(13)12-3-5-14(18)6-4-12/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,20)/t17-/m0/s1
InChIKeyLPCVUQQIOYIKNY-KRWDZBQOSA-N
XLogP2.60
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate (CID 97160328) is methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate is COC(=O)[C@@]1(C)CCN(Cc2cn[nH]c2-c2ccc(F)cc2)C1.
What is the InChIKey of methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate?
The InChIKey is LPCVUQQIOYIKNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-17(16(22)23-2)7-8-21(11-17)10-13-9-19-20-15(13)12-3-5-14(18)6-4-12/h3-6,9H,7-8,10-11H2,1-2H3,(H,19,20)/t17-/m0/s1.
What are the key properties of methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate?
methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 97160328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).