2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid

C9H12F2N2O2 — CID 165490357

IUPAC2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid
SMILESCC(C)c1nn(C)cc1C(F)(F)C(=O)O
InChIInChI=1S/C9H12F2N2O2/c1-5(2)7-6(4-13(3)12-7)9(10,11)8(14)15/h4-5H,1-3H3,(H,14,15)
InChIKeyRRDNVHVRBBGYMY-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.72
Rot. Bonds3

About 2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid

2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid (PubChem CID 165490357) has the molecular formula C9H12F2N2O2 and a molecular weight of 218.20 g/mol. Its IUPAC name is 2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid
PubChem CID165490357
Molecular FormulaC9H12F2N2O2
Molecular Weight218.20 g/mol
Exact Mass218.09
IUPAC Name2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid
SMILESCC(C)c1nn(C)cc1C(F)(F)C(=O)O
InChIInChI=1S/C9H12F2N2O2/c1-5(2)7-6(4-13(3)12-7)9(10,11)8(14)15/h4-5H,1-3H3,(H,14,15)
InChIKeyRRDNVHVRBBGYMY-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
CID 6485397
2-(1,4-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 67528971
2-(1,3-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 49879438
2-(1,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 59229531
1-methyl-4,5,6,7-tetrahydro-1H-indazole-4-carboxylic acid
CID 77230337
1-methyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 82409133
2-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carboxylic acid
CID 83906436
3-(1,5-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19616562
3-(1,3-dimethyl-1H-pyrazol-4-yl)propanoic acid
CID 19621371
2-(3,5-diethyl-1-methyl-1H-pyrazol-4-yl)acetic acid
CID 50987849
2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-3-yl}acetic acid
CID 83875355
1-ethyl-4,5,6,7-tetrahydro-1H-indazole-6-carboxylic acid
CID 84720322

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid (CID 165490357) is 2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid is CC(C)c1nn(C)cc1C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid?
The InChIKey is RRDNVHVRBBGYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O2/c1-5(2)7-6(4-13(3)12-7)9(10,11)8(14)15/h4-5H,1-3H3,(H,14,15).
What are the key properties of 2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid?
2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid has a molecular weight of 218.20 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1-methyl-3-propan-2-ylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 165490357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).