5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C16H19F2N3O2 — CID 167206070

IUPAC5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC(F)(F)c1cc(CC2CCCCC2)nc2cc(C(=O)O)nn12
InChIInChI=1S/C16H19F2N3O2/c1-16(17,18)13-8-11(7-10-5-3-2-4-6-10)19-14-9-12(15(22)23)20-21(13)14/h8-10H,2-7H2,1H3,(H,22,23)
InChIKeyYZXSDBYINVYUCI-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.66
Rot. Bonds4

About 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 167206070) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID167206070
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC(F)(F)c1cc(CC2CCCCC2)nc2cc(C(=O)O)nn12
InChIInChI=1S/C16H19F2N3O2/c1-16(17,18)13-8-11(7-10-5-3-2-4-6-10)19-14-9-12(15(22)23)20-21(13)14/h8-10H,2-7H2,1H3,(H,22,23)
InChIKeyYZXSDBYINVYUCI-UHFFFAOYSA-N
XLogP3.66
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 167206190
5-(cyclohexylmethyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206058
5-(cyclohexylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206071
7-tert-butyl-5-cyclohexylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206273
azepan-1-yl-[5-(cyclohexylmethyl)-7-cyclopentylpyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206287
azepan-1-yl-[7-cycloheptyl-5-(cyclohexylmethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 167206022
[5-(cyclohexylmethyl)-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone
CID 172500718
2-tert-butyl-3-(cyclohexylmethyl)imidazo[1,2-c]pyrimidine-7-carboxylic acid
CID 68943699
[5-(cycloheptylmethyl)-7-pentan-3-ylpyrazolo[1,5-a]pyrimidin-2-yl]-(2,2-dimethylpiperidin-1-yl)methanone
CID 167206325
5-cycloheptyl-7-ethylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167205842
5-(1-methylcyclohexyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 167206167
[5-[(4-methylcyclohexyl)methyl]-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 167206328

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 167206070) is 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CC(F)(F)c1cc(CC2CCCCC2)nc2cc(C(=O)O)nn12.
What is the InChIKey of 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is YZXSDBYINVYUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-16(17,18)13-8-11(7-10-5-3-2-4-6-10)19-14-9-12(15(22)23)20-21(13)14/h8-10H,2-7H2,1H3,(H,22,23).
What are the key properties of 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 323.34 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-7-(1,1-difluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 167206070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).