3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline

C26H26ClN3O — CID 42648165

IUPAC3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline
SMILESCCc1ccc(-c2nc3c(-c4ccc(Cl)cc4)c(COC)nn3c3c2CCCC3)cc1
InChIInChI=1S/C26H26ClN3O/c1-3-17-8-10-19(11-9-17)25-21-6-4-5-7-23(21)30-26(28-25)24(22(29-30)16-31-2)18-12-14-20(27)15-13-18/h8-15H,3-7,16H2,1-2H3
InChIKeyNIUIAXAKQYTBHS-UHFFFAOYSA-N
MW431.97 g/mol
LogP6.30
Rot. Bonds5

About 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline

3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline (PubChem CID 42648165) has the molecular formula C26H26ClN3O and a molecular weight of 431.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline
PubChem CID42648165
Molecular FormulaC26H26ClN3O
Molecular Weight431.97 g/mol
Exact Mass431.18
IUPAC Name3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline
SMILESCCc1ccc(-c2nc3c(-c4ccc(Cl)cc4)c(COC)nn3c3c2CCCC3)cc1
InChIInChI=1S/C26H26ClN3O/c1-3-17-8-10-19(11-9-17)25-21-6-4-5-7-23(21)30-26(28-25)24(22(29-30)16-31-2)18-12-14-20(27)15-13-18/h8-15H,3-7,16H2,1-2H3
InChIKeyNIUIAXAKQYTBHS-UHFFFAOYSA-N
XLogP6.30
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline
CID 66498557
3-(4-chlorophenyl)-2-(methoxymethyl)-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine
CID 56738017
3,6-bis(4-chlorophenyl)-2-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16767083
3-(4-chlorophenyl)-7-(4-fluorophenyl)-2-(methoxymethyl)-N-methylpyrazolo[1,5-a]pyrimidin-5-amine
CID 141442552
3-(4-chlorophenyl)-5-(furan-2-yl)-2-(methoxymethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 16766175
6-(4-chlorophenyl)-5-(methoxymethyl)-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 17190673
[1-[3-(4-chlorophenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932951
5-(4-bromophenyl)-4-ethyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5,7-tetraene
CID 66498414
2-(methoxymethyl)-3-naphthalen-1-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16585174
8-(4-bromophenyl)-N-(4-ethylphenyl)-7-(methoxymethyl)-4-methylpyrazolo[5,1-c][1,2,4]triazine-3-carboxamide
CID 43864181
[1-[3-(4-chlorophenyl)-2-(ethoxymethyl)-7-(3-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
CID 56932545
5-(4-chlorophenyl)-11-[2-(dimethylamino)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66497213

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline (CID 42648165) is 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline is CCc1ccc(-c2nc3c(-c4ccc(Cl)cc4)c(COC)nn3c3c2CCCC3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline?
The InChIKey is NIUIAXAKQYTBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O/c1-3-17-8-10-19(11-9-17)25-21-6-4-5-7-23(21)30-26(28-25)24(22(29-30)16-31-2)18-12-14-20(27)15-13-18/h8-15H,3-7,16H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline?
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline has a molecular weight of 431.97 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(methoxymethyl)-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline is sourced from PubChem (CID 42648165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).