2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C21H16FN3O2 — CID 139984475

IUPAC2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc2ncc(C(=O)O)cn2n1
InChIInChI=1S/C21H16FN3O2/c1-13(19-10-20-23-11-16(21(26)27)12-25(20)24-19)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-13H,1H3,(H,26,27)
InChIKeyNVFVVTINXAIWSN-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.39
Rot. Bonds4

About 2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 139984475) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID139984475
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc2ncc(C(=O)O)cn2n1
InChIInChI=1S/C21H16FN3O2/c1-13(19-10-20-23-11-16(21(26)27)12-25(20)24-19)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-13H,1H3,(H,26,27)
InChIKeyNVFVVTINXAIWSN-UHFFFAOYSA-N
XLogP4.39
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 156508030
tert-butyl N-[(2R)-1-[2-[1-(3-fluoro-4-phenylphenyl)ethyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-1-oxopropan-2-yl]carbamate
CID 139984467
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337
2-(3-fluoro-4-phenylphenyl)propanoyl chloride
CID 11032707
sodium;carbonic acid;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 173161937
ethane;2-fluoro-1-phenyl-4-propan-2-ylbenzene
CID 144634978
2-bromopyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 84703019
6-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 850654
2-chloro-2-(3-fluoro-4-phenylphenyl)acetic acid
CID 163851798
(2S)-2-amino-2-(3-fluoro-4-phenylphenyl)acetic acid
CID 135292614
4-[(2R)-4,4-diphenylbut-3-en-2-yl]-2-fluoro-1-phenylbenzene
CID 101447551
4-[1-(3-fluoro-4-phenylphenyl)ethyl]-N-methyl-1,3-thiazol-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 19800954

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 139984475) is 2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc2ncc(C(=O)O)cn2n1.
What is the InChIKey of 2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is NVFVVTINXAIWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2/c1-13(19-10-20-23-11-16(21(26)27)12-25(20)24-19)15-7-8-17(18(22)9-15)14-5-3-2-4-6-14/h2-13H,1H3,(H,26,27).
What are the key properties of 2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-4-phenylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 139984475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).