trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid

C12H16F2N2O2 — CID 150089429

IUPACtrans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCCn1cc([C@@H]2CC(F)(F)CC[C@H]2C(=O)O)cn1
InChIInChI=1S/C12H16F2N2O2/c1-2-16-7-8(6-15-16)10-5-12(13,14)4-3-9(10)11(17)18/h6-7,9-10H,2-5H2,1H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyDSXKNJKYGPXWDU-ZJUUUORDSA-N
MW258.27 g/mol
LogP2.51
Rot. Bonds3

About trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid

trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 150089429) has the molecular formula C12H16F2N2O2 and a molecular weight of 258.27 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID150089429
Molecular FormulaC12H16F2N2O2
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Nametrans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCCn1cc([C@@H]2CC(F)(F)CC[C@H]2C(=O)O)cn1
InChIInChI=1S/C12H16F2N2O2/c1-2-16-7-8(6-15-16)10-5-12(13,14)4-3-9(10)11(17)18/h6-7,9-10H,2-5H2,1H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyDSXKNJKYGPXWDU-ZJUUUORDSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rac-(1R,2R)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxylic acid
CID 51888174
2-(1-methyl-1H-pyrazol-4-yl)cyclopentane-1-carboxylic acid
CID 81008085
3-(1-methyl-1H-pyrazol-4-yl)butanoic acid
CID 81009246
rac-(1R,2R)-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]cyclopropane-1-carboxylic acid
CID 97616592
2-[1-(2,2-Difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid
CID 135342548
Tert-butyl 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate
CID 135343322
(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid
CID 140921284
tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate
CID 140921395
(6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one
CID 145323842
trans-(1S,2S)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 155163168
2-(1-Ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 155434033
(2R)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoic acid
CID 169711739

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid (CID 150089429) is trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid is CCn1cc([C@@H]2CC(F)(F)CC[C@H]2C(=O)O)cn1.
What is the InChIKey of trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is DSXKNJKYGPXWDU-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H16F2N2O2/c1-2-16-7-8(6-15-16)10-5-12(13,14)4-3-9(10)11(17)18/h6-7,9-10H,2-5H2,1H3,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 150089429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).