[3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid

C14H16FN3O3 — CID 141297452

IUPAC[3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid
SMILESCc1nn(-c2c(F)cccc2CN(C)C(=O)O)cc1CO
InChIInChI=1S/C14H16FN3O3/c1-9-11(8-19)7-18(16-9)13-10(4-3-5-12(13)15)6-17(2)14(20)21/h3-5,7,19H,6,8H2,1-2H3,(H,20,21)
InChIKeyLQLABALOCOSYBC-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.92
Rot. Bonds4

About [3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid

[3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid (PubChem CID 141297452) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is [3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid
PubChem CID141297452
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name[3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid
SMILESCc1nn(-c2c(F)cccc2CN(C)C(=O)O)cc1CO
InChIInChI=1S/C14H16FN3O3/c1-9-11(8-19)7-18(16-9)13-10(4-3-5-12(13)15)6-17(2)14(20)21/h3-5,7,19H,6,8H2,1-2H3,(H,20,21)
InChIKeyLQLABALOCOSYBC-UHFFFAOYSA-N
XLogP1.92
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-fluoro-6-(morpholin-4-ylmethyl)phenyl]-3-methylpyrazol-4-yl]methanol
CID 67171088
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
1-[2-[(cyclopropylamino)methyl]-6-fluorophenyl]-3-methylpyrazole-4-carboxylic acid
CID 141297442
1-(2,6-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63953826
(3-methyl-1-naphthalen-1-ylpyrazol-4-yl)methanol
CID 84617838
1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 159499649
2-(2,3-difluorophenyl)ethyl-methylcarbamic acid
CID 68944191
(3R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-N-methyl-3-phenylpropanamide
CID 25367831
(2,3-dichlorophenyl)methyl-methylcarbamic acid
CID 23189896
1-(2,6-difluorophenyl)-N,4-dimethyl-N-[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]pyrazole-3-carboxamide
CID 124742536
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
2-fluoro-6-(hydroxymethyl)benzoic acid
CID 46831349

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid?
The IUPAC name of [3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid (CID 141297452) is [3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid?
The canonical SMILES for [3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid is Cc1nn(-c2c(F)cccc2CN(C)C(=O)O)cc1CO.
What is the InChIKey of [3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid?
The InChIKey is LQLABALOCOSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-9-11(8-19)7-18(16-9)13-10(4-3-5-12(13)15)6-17(2)14(20)21/h3-5,7,19H,6,8H2,1-2H3,(H,20,21).
What are the key properties of [3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid?
[3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid has a molecular weight of 293.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-[4-(hydroxymethyl)-3-methylpyrazol-1-yl]phenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 141297452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).