ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C18H18FN3O3 — CID 164994957

IUPACethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(C[C@H](C)c3cc(F)ccc3O)nc12
InChIInChI=1S/C18H18FN3O3/c1-3-25-18(24)15-10-20-22-7-6-13(21-17(15)22)8-11(2)14-9-12(19)4-5-16(14)23/h4-7,9-11,23H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyHKPDZPZBAXJMPQ-NSHDSACASA-N
MW343.36 g/mol
LogP3.10
Rot. Bonds5

About ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 164994957) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID164994957
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Nameethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(C[C@H](C)c3cc(F)ccc3O)nc12
InChIInChI=1S/C18H18FN3O3/c1-3-25-18(24)15-10-20-22-7-6-13(21-17(15)22)8-11(2)14-9-12(19)4-5-16(14)23/h4-7,9-11,23H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyHKPDZPZBAXJMPQ-NSHDSACASA-N
XLogP3.10
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-Benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15957962
1-[2-(4-Methoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 754768
5-[1-(Tert-butoxycarbonyl)piperidin-4-yl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 3240935
Ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11476465
2-(4-Ethoxyphenyl)-5-[1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinyl]-6-pyrazolo[1,5-a]pyrimidinecarboxylic acid
CID 3240308
7-(4-Methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 6485367
Ethyl 4-[3-(diethylaminomethyl)-4-hydroxyanilino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 6918789
2-[3-methyl-1-(oxan-4-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbonyl]phenol
CID 125422260
(2-Methoxyphenyl)methyl pyrazolo[1,5-a]quinazoline-3-carboxylate
CID 137658228
Ethyl 3-(2-methoxyphenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2202559
Ethyl 4-(4-hydroxyanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11267353
5-(3,4-Dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 650903

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 164994957) is ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(C[C@H](C)c3cc(F)ccc3O)nc12.
What is the InChIKey of ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is HKPDZPZBAXJMPQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-3-25-18(24)15-10-20-22-7-6-13(21-17(15)22)8-11(2)14-9-12(19)4-5-16(14)23/h4-7,9-11,23H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 343.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-(5-fluoro-2-hydroxyphenyl)propyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 164994957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).