5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C15H12F2N4O3 — CID 134210798

IUPAC5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2ccc(NCCc3c(O)ccc(F)c3F)nc12
InChIInChI=1S/C15H12F2N4O3/c16-10-1-2-11(22)8(13(10)17)3-5-18-12-4-6-21-14(20-12)9(7-19-21)15(23)24/h1-2,4,6-7,22H,3,5H2,(H,18,20)(H,23,24)
InChIKeyXIEVRLHEJIJCQD-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.07
Rot. Bonds5

About 5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 134210798) has the molecular formula C15H12F2N4O3 and a molecular weight of 334.28 g/mol. Its IUPAC name is 5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID134210798
Molecular FormulaC15H12F2N4O3
Molecular Weight334.28 g/mol
Exact Mass334.09
IUPAC Name5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2ccc(NCCc3c(O)ccc(F)c3F)nc12
InChIInChI=1S/C15H12F2N4O3/c16-10-1-2-11(22)8(13(10)17)3-5-18-12-4-6-21-14(20-12)9(7-19-21)15(23)24/h1-2,4,6-7,22H,3,5H2,(H,18,20)(H,23,24)
InChIKeyXIEVRLHEJIJCQD-UHFFFAOYSA-N
XLogP2.07
TPSA99.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2,5-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 154402511
5-(2-hydroxyethylamino)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677577
5-[(2-hydroxyphenyl)methylamino]-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66677802
5-(2-aminoethylamino)-N-(2-methoxypropyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 142501557
N-cyclohexyl-5-(cyclohexylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063129
5-[(3,5-difluorophenyl)methylamino]-N-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58063467
5-[[(1R,2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 146598719
5-[[(1R)-1-[5-fluoro-2-[(2S)-1-hydroxypropan-2-yl]sulfanylphenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 153354149
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
5-formylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 175176217
5-[[(1R)-1-[2-(aminomethyl)-4,5-difluoro-2-methyl-3H-1-benzofuran-7-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 155318751
5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 121208399

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 134210798) is 5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2ccc(NCCc3c(O)ccc(F)c3F)nc12.
What is the InChIKey of 5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is XIEVRLHEJIJCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N4O3/c16-10-1-2-11(22)8(13(10)17)3-5-18-12-4-6-21-14(20-12)9(7-19-21)15(23)24/h1-2,4,6-7,22H,3,5H2,(H,18,20)(H,23,24).
What are the key properties of 5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 334.28 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-difluoro-6-hydroxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 134210798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).