2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid

C9H5F3N4O2 — CID 84805934

IUPAC2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2cc(C(F)(F)F)cn2)n1
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)5-3-14-16(4-5)8-13-2-1-6(15-8)7(17)18/h1-4H,(H,17,18)
InChIKeyCTLUTCNLOVCIQE-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.38
Rot. Bonds2

About 2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid

2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 84805934) has the molecular formula C9H5F3N4O2 and a molecular weight of 258.16 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid
PubChem CID84805934
Molecular FormulaC9H5F3N4O2
Molecular Weight258.16 g/mol
Exact Mass258.04
IUPAC Name2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-n2cc(C(F)(F)F)cn2)n1
InChIInChI=1S/C9H5F3N4O2/c10-9(11,12)5-3-14-16(4-5)8-13-2-1-6(15-8)7(17)18/h1-4H,(H,17,18)
InChIKeyCTLUTCNLOVCIQE-UHFFFAOYSA-N
XLogP1.38
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 670824
6-(2-Hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 1259795
7-(Trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 7017531
6-Methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 18524444
(1,2,4)Triazolo(1,5-a)pyrimidine-7-carboxylic acid
CID 25323807
Pyrazolo(1,5-a)pyrimidine-5-carboxylic acid
CID 28875802
2-Methyl-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 59451886
3-Bromopyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 68692144
3-Carbamoylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 71756737
2-Methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 75355595
Pyrazolo(1,5-a)pyrimidine-7-carboxylic acid
CID 82415208
2-Methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 105436734

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid (CID 84805934) is 2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(-n2cc(C(F)(F)F)cn2)n1.
What is the InChIKey of 2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is CTLUTCNLOVCIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N4O2/c10-9(11,12)5-3-14-16(4-5)8-13-2-1-6(15-8)7(17)18/h1-4H,(H,17,18).
What are the key properties of 2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid?
2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 258.16 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 84805934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).