methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate

C15H17FN2O3 — CID 24754674

IUPACmethyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(F)cc2)c(CO)c1C(C)C
InChIInChI=1S/C15H17FN2O3/c1-9(2)13-12(8-19)18(17-14(13)15(20)21-3)11-6-4-10(16)5-7-11/h4-7,9,19H,8H2,1-3H3
InChIKeyGLDVSXGTAAHLMQ-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.41
Rot. Bonds4

About methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate

methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate (PubChem CID 24754674) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate
PubChem CID24754674
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Namemethyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(F)cc2)c(CO)c1C(C)C
InChIInChI=1S/C15H17FN2O3/c1-9(2)13-12(8-19)18(17-14(13)15(20)21-3)11-6-4-10(16)5-7-11/h4-7,9,19H,8H2,1-3H3
InChIKeyGLDVSXGTAAHLMQ-UHFFFAOYSA-N
XLogP2.41
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylic acid
CID 69471484
methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968
methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 94068970
methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088150
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68796987
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[[(1S)-1-(4-methoxyphenyl)ethyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 161168292
[3-(4-fluorophenyl)-5-propan-2-yltriazol-4-yl]methanol
CID 19914668
1-(4-fluorophenyl)-6-methoxy-4-oxo-N-propan-2-ylpyridazine-3-carboxamide
CID 53157521
(3R,5R)-7-[5-(butylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832075
(3R,5R)-7-[2-(4-fluorophenyl)-5-[1-(4-methoxyphenyl)ethylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid
CID 11584705
sodium;(3R,5R)-7-[5-(ethylcarbamoyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173112436

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate (CID 24754674) is methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate is COC(=O)c1nn(-c2ccc(F)cc2)c(CO)c1C(C)C.
What is the InChIKey of methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is GLDVSXGTAAHLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-9(2)13-12(8-19)18(17-14(13)15(20)21-3)11-6-4-10(16)5-7-11/h4-7,9,19H,8H2,1-3H3.
What are the key properties of methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate?
methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 292.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 24754674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).