1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone

C29H31N5O — CID 1441727

IUPAC1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3c4c(nc5cc(-c6cccc(C)c6)nn35)CCCC4)CC2)cc1
InChIInChI=1S/C29H31N5O/c1-20-6-5-7-23(18-20)27-19-28-30-26-9-4-3-8-25(26)29(34(28)31-27)33-16-14-32(15-17-33)24-12-10-22(11-13-24)21(2)35/h5-7,10-13,18-19H,3-4,8-9,14-17H2,1-2H3
InChIKeyVWFCKRHCCMDKCO-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.11
Rot. Bonds4

About 1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone (PubChem CID 1441727) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone
PubChem CID1441727
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(c3c4c(nc5cc(-c6cccc(C)c6)nn35)CCCC4)CC2)cc1
InChIInChI=1S/C29H31N5O/c1-20-6-5-7-23(18-20)27-19-28-30-26-9-4-3-8-25(26)29(34(28)31-27)33-16-14-32(15-17-33)24-12-10-22(11-13-24)21(2)35/h5-7,10-13,18-19H,3-4,8-9,14-17H2,1-2H3
InChIKeyVWFCKRHCCMDKCO-UHFFFAOYSA-N
XLogP5.11
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidin-4-ol
CID 1441698
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1441230
2-(3-fluorophenyl)-9-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 3230127
9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 3230152
1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone
CID 95798980
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1441247
[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium
CID 7440614
2-(3,5-dimethoxyphenyl)-9-(4-propylpiperazin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 1441877
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
11-(3,5-dimethoxyphenyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1434779
2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82269902
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone (CID 1441727) is 1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(c3c4c(nc5cc(-c6cccc(C)c6)nn35)CCCC4)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is VWFCKRHCCMDKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-20-6-5-7-23(18-20)27-19-28-30-26-9-4-3-8-25(26)29(34(28)31-27)33-16-14-32(15-17-33)24-12-10-22(11-13-24)21(2)35/h5-7,10-13,18-19H,3-4,8-9,14-17H2,1-2H3.
What are the key properties of 1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 465.60 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 1441727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).