1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid

C10H6ClF2N3O2 — CID 139238099

IUPAC1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ncccc2Cl)nc1C(F)F
InChIInChI=1S/C10H6ClF2N3O2/c11-6-2-1-3-14-9(6)16-4-5(10(17)18)7(15-16)8(12)13/h1-4,8H,(H,17,18)
InChIKeyAKCIEGLJDVJDDM-UHFFFAOYSA-N
MW273.63 g/mol
LogP2.56
Rot. Bonds3

About 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid

1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 139238099) has the molecular formula C10H6ClF2N3O2 and a molecular weight of 273.63 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid
PubChem CID139238099
Molecular FormulaC10H6ClF2N3O2
Molecular Weight273.63 g/mol
Exact Mass273.01
IUPAC Name1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn(-c2ncccc2Cl)nc1C(F)F
InChIInChI=1S/C10H6ClF2N3O2/c11-6-2-1-3-14-9(6)16-4-5(10(17)18)7(15-16)8(12)13/h1-4,8H,(H,17,18)
InChIKeyAKCIEGLJDVJDDM-UHFFFAOYSA-N
XLogP2.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.63
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid (CID 139238099) is 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cn(-c2ncccc2Cl)nc1C(F)F.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is AKCIEGLJDVJDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N3O2/c11-6-2-1-3-14-9(6)16-4-5(10(17)18)7(15-16)8(12)13/h1-4,8H,(H,17,18).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid?
1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 273.63 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 139238099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).