methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate

C18H22FN3O2 — CID 97160592

IUPACmethyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CCN(Cc2c(C)nn(-c3ccccc3)c2C)C1
InChIInChI=1S/C18H22FN3O2/c1-13-16(11-21-10-9-18(19,12-21)17(23)24-3)14(2)22(20-13)15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3/t18-/m1/s1
InChIKeyQXDXALNPYCUOKL-GOSISDBHSA-N
MW331.39 g/mol
LogP2.58
Rot. Bonds4

About methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate

methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate (PubChem CID 97160592) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate
PubChem CID97160592
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Namemethyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(F)CCN(Cc2c(C)nn(-c3ccccc3)c2C)C1
InChIInChI=1S/C18H22FN3O2/c1-13-16(11-21-10-9-18(19,12-21)17(23)24-3)14(2)22(20-13)15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3/t18-/m1/s1
InChIKeyQXDXALNPYCUOKL-GOSISDBHSA-N
XLogP2.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908289
(4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97207182
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
1,3-dibenzyl-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 23109461
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 19291616
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 99699804
[1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120781124
2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,8-diazaspiro[4.5]decane
CID 120907365
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate (CID 97160592) is methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate is COC(=O)[C@@]1(F)CCN(Cc2c(C)nn(-c3ccccc3)c2C)C1.
What is the InChIKey of methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate?
The InChIKey is QXDXALNPYCUOKL-GOSISDBHSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-13-16(11-21-10-9-18(19,12-21)17(23)24-3)14(2)22(20-13)15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3/t18-/m1/s1.
What are the key properties of methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate?
methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-fluoropyrrolidine-3-carboxylate is sourced from PubChem (CID 97160592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).