2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride

C5H5ClF2N2O2 — CID 170915940

IUPAC2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)C(F)(F)c1cn[nH]c1
InChIInChI=1S/C5H4F2N2O2.ClH/c6-5(7,4(10)11)3-1-8-9-2-3;/h1-2H,(H,8,9)(H,10,11);1H
InChIKeyKWKVRCJUFMLZIT-UHFFFAOYSA-N
MW198.56 g/mol
LogP1.01
Rot. Bonds2

About 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride

2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride (PubChem CID 170915940) has the molecular formula C5H5ClF2N2O2 and a molecular weight of 198.56 g/mol. Its IUPAC name is 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride.

Molecular Properties

Compound Name2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride
PubChem CID170915940
Molecular FormulaC5H5ClF2N2O2
Molecular Weight198.56 g/mol
Exact Mass198.00
IUPAC Name2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride
SMILESCl.O=C(O)C(F)(F)c1cn[nH]c1
InChIInChI=1S/C5H4F2N2O2.ClH/c6-5(7,4(10)11)3-1-8-9-2-3;/h1-2H,(H,8,9)(H,10,11);1H
InChIKeyKWKVRCJUFMLZIT-UHFFFAOYSA-N
XLogP1.01
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.56
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1H-pyrazol-4-yl)acetic acid hydrochloride
CID 127255517
Methyl 2-(1H-pyrazol-4-yl)acetate hydrochloride
CID 146026756
2-(1H-pyrazol-4-yl)acetic acid
CID 20555351
3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid
CID 83391748
Ethyl 2,2-difluoro-2-(1H-pyrazol-4-yl)acetate
CID 100023856
2-methyl-2-(1H-pyrazol-4-yl)propanoic acid
CID 105430059
2-methyl-2-(1H-pyrazol-4-yl)propanoic acid hydrochloride
CID 155858282
Ethyl 2-(1H-pyrazol-4-yl)acetate
CID 20555345
1,2,2-trifluoro-2-(1H-pyrazol-4-yl)ethanol
CID 91561930
2-oxo-2-(1H-pyrazol-4-yl)acetic acid
CID 82418285
2,2-Difluoro-2-(1H-pyrazol-4-yl)acetic acid
CID 84716820
2-(5-fluoro-1H-pyrazol-4-yl)acetic acid
CID 115011582

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride?
The IUPAC name of 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride (CID 170915940) is 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride.
What is the SMILES notation for 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride?
The canonical SMILES for 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride is Cl.O=C(O)C(F)(F)c1cn[nH]c1.
What is the InChIKey of 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride?
The InChIKey is KWKVRCJUFMLZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O2.ClH/c6-5(7,4(10)11)3-1-8-9-2-3;/h1-2H,(H,8,9)(H,10,11);1H.
What are the key properties of 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride?
2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride has a molecular weight of 198.56 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid;hydrochloride is sourced from PubChem (CID 170915940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).