[1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C26H24ClF3N4O2 — CID 56932951

IUPAC[1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCOCc1nn2c(-c3cccc(C(F)(F)F)c3)cc(N3CCCC3CO)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClF3N4O2/c1-36-15-21-24(16-7-9-19(27)10-8-16)25-31-23(33-11-3-6-20(33)14-35)13-22(34(25)32-21)17-4-2-5-18(12-17)26(28,29)30/h2,4-5,7-10,12-13,20,35H,3,6,11,14-15H2,1H3
InChIKeyFFXXLEBRBGRIMF-UHFFFAOYSA-N
MW516.95 g/mol
LogP5.84
Rot. Bonds6

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

[1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 56932951) has the molecular formula C26H24ClF3N4O2 and a molecular weight of 516.95 g/mol. Its IUPAC name is [1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID56932951
Molecular FormulaC26H24ClF3N4O2
Molecular Weight516.95 g/mol
Exact Mass516.15
IUPAC Name[1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCOCc1nn2c(-c3cccc(C(F)(F)F)c3)cc(N3CCCC3CO)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClF3N4O2/c1-36-15-21-24(16-7-9-19(27)10-8-16)25-31-23(33-11-3-6-20(33)14-35)13-22(34(25)32-21)17-4-2-5-18(12-17)26(28,29)30/h2,4-5,7-10,12-13,20,35H,3,6,11,14-15H2,1H3
InChIKeyFFXXLEBRBGRIMF-UHFFFAOYSA-N
XLogP5.84
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.95
LogP ≤ 55.84
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-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 56932951) is [1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is COCc1nn2c(-c3cccc(C(F)(F)F)c3)cc(N3CCCC3CO)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of [1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is FFXXLEBRBGRIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O2/c1-36-15-21-24(16-7-9-19(27)10-8-16)25-31-23(33-11-3-6-20(33)14-35)13-22(34(25)32-21)17-4-2-5-18(12-17)26(28,29)30/h2,4-5,7-10,12-13,20,35H,3,6,11,14-15H2,1H3.
What are the key properties of [1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
[1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 516.95 g/mol, XLogP of 5.84, 6 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-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 56932951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).