trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid

C10H12F2N2O2 — CID 140921284

IUPACtrans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](C(=O)O)[C@H]1c1cnn(CC(F)F)c1
InChIInChI=1S/C10H12F2N2O2/c1-5-8(9(5)10(15)16)6-2-13-14(3-6)4-7(11)12/h2-3,5,7-9H,4H2,1H3,(H,15,16)/t5?,8-,9+/m1/s1
InChIKeyKNRTXTRRNFKEMH-XVIZEAQMSA-N
MW230.21 g/mol
LogP1.58
Rot. Bonds4

About trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid (PubChem CID 140921284) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid
PubChem CID140921284
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Nametrans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](C(=O)O)[C@H]1c1cnn(CC(F)F)c1
InChIInChI=1S/C10H12F2N2O2/c1-5-8(9(5)10(15)16)6-2-13-14(3-6)4-7(11)12/h2-3,5,7-9H,4H2,1H3,(H,15,16)/t5?,8-,9+/m1/s1
InChIKeyKNRTXTRRNFKEMH-XVIZEAQMSA-N
XLogP1.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

rac-(1R,2R)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropane-1-carboxylic acid
CID 51888174
3-(1-methyl-1H-pyrazol-4-yl)propanoic acid
CID 7017681
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
1-methyl-3-(1-methyl-1H-pyrazol-4-yl)piperidine-4-carboxylic acid dihydrochloride
CID 137832751
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
tert-butyl (1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylate
CID 140921395
trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 150089429
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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid (CID 140921284) is trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid is CC1[C@H](C(=O)O)[C@H]1c1cnn(CC(F)F)c1.
What is the InChIKey of trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid?
The InChIKey is KNRTXTRRNFKEMH-XVIZEAQMSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c1-5-8(9(5)10(15)16)6-2-13-14(3-6)4-7(11)12/h2-3,5,7-9H,4H2,1H3,(H,15,16)/t5?,8-,9+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid has a molecular weight of 230.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 140921284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).