[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C26H26ClFN4O2 — CID 56932545

IUPAC[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCCOCc1nn2c(-c3cccc(F)c3)cc(N3CCCC3CO)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClFN4O2/c1-2-34-16-22-25(17-8-10-19(27)11-9-17)26-29-24(31-12-4-7-21(31)15-33)14-23(32(26)30-22)18-5-3-6-20(28)13-18/h3,5-6,8-11,13-14,21,33H,2,4,7,12,15-16H2,1H3
InChIKeyRIYGTPQEANCNFU-UHFFFAOYSA-N
MW480.97 g/mol
LogP5.35
Rot. Bonds7

About [1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 56932545) has the molecular formula C26H26ClFN4O2 and a molecular weight of 480.97 g/mol. Its IUPAC name is [1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID56932545
Molecular FormulaC26H26ClFN4O2
Molecular Weight480.97 g/mol
Exact Mass480.17
IUPAC Name[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCCOCc1nn2c(-c3cccc(F)c3)cc(N3CCCC3CO)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClFN4O2/c1-2-34-16-22-25(17-8-10-19(27)11-9-17)26-29-24(31-12-4-7-21(31)15-33)14-23(32(26)30-22)18-5-3-6-20(28)13-18/h3,5-6,8-11,13-14,21,33H,2,4,7,12,15-16H2,1H3
InChIKeyRIYGTPQEANCNFU-UHFFFAOYSA-N
XLogP5.35
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 56932545) is [1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is CCOCc1nn2c(-c3cccc(F)c3)cc(N3CCCC3CO)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of [1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is RIYGTPQEANCNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O2/c1-2-34-16-22-25(17-8-10-19(27)11-9-17)26-29-24(31-12-4-7-21(31)15-33)14-23(32(26)30-22)18-5-3-6-20(28)13-18/h3,5-6,8-11,13-14,21,33H,2,4,7,12,15-16H2,1H3.
What are the key properties of [1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 480.97 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 56932545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).