2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid

C10H12F2N2O4 — CID 146596823

IUPAC2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(Cc1ccn(C(F)F)n1)C(=O)O
InChIInChI=1S/C10H12F2N2O4/c1-18-8(15)5-6(9(16)17)4-7-2-3-14(13-7)10(11)12/h2-3,6,10H,4-5H2,1H3,(H,16,17)
InChIKeyMZWBKZCCBDSPON-UHFFFAOYSA-N
MW262.21 g/mol
LogP1.08
Rot. Bonds6

About 2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid

2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid (PubChem CID 146596823) has the molecular formula C10H12F2N2O4 and a molecular weight of 262.21 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid
PubChem CID146596823
Molecular FormulaC10H12F2N2O4
Molecular Weight262.21 g/mol
Exact Mass262.08
IUPAC Name2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(Cc1ccn(C(F)F)n1)C(=O)O
InChIInChI=1S/C10H12F2N2O4/c1-18-8(15)5-6(9(16)17)4-7-2-3-14(13-7)10(11)12/h2-3,6,10H,4-5H2,1H3,(H,16,17)
InChIKeyMZWBKZCCBDSPON-UHFFFAOYSA-N
XLogP1.08
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.21
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

rac-(1R,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 124602659
2-(1-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 129321797
rac-(1R,2R)-2-[1-(propan-2-yl)-1H-pyrazol-5-yl]cyclopropane-1-carboxylic acid
CID 124745805
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723
2-(1-Methylpyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 126855068
3-(1-(2,2,2-Trifluoroethyl)-1H-pyrazol-5-yl)propanoic acid
CID 146256744
Methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate
CID 146597182
methyl (3R)-4-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-oxobutanoate
CID 167414666
2-[1-Methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 168180963
3-[2-(1,2,2-Trifluoroethyl)pyrazol-3-yl]propanoic acid
CID 175505387
3-[1-(Difluoromethyl)pyrazol-3-yl]propanoic acid
CID 175976138
3-[1-(Trifluoromethyl)pyrazol-3-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 176409708

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid (CID 146596823) is 2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid is COC(=O)CC(Cc1ccn(C(F)F)n1)C(=O)O.
What is the InChIKey of 2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is MZWBKZCCBDSPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O4/c1-18-8(15)5-6(9(16)17)4-7-2-3-14(13-7)10(11)12/h2-3,6,10H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid?
2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 262.21 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 146596823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).