9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

C17H15ClN4O2 — CID 82274827

IUPAC9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESCc1nn2c(Cl)c3c(nc2c1-c1ccc([N+](=O)[O-])cc1)CCCC3
InChIInChI=1S/C17H15ClN4O2/c1-10-15(11-6-8-12(9-7-11)22(23)24)17-19-14-5-3-2-4-13(14)16(18)21(17)20-10/h6-9H,2-5H2,1H3
InChIKeyKUCHWVFFMDUSJC-UHFFFAOYSA-N
MW342.79 g/mol
LogP4.15
Rot. Bonds2

About 9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (PubChem CID 82274827) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
PubChem CID82274827
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESCc1nn2c(Cl)c3c(nc2c1-c1ccc([N+](=O)[O-])cc1)CCCC3
InChIInChI=1S/C17H15ClN4O2/c1-10-15(11-6-8-12(9-7-11)22(23)24)17-19-14-5-3-2-4-13(14)16(18)21(17)20-10/h6-9H,2-5H2,1H3
InChIKeyKUCHWVFFMDUSJC-UHFFFAOYSA-N
XLogP4.15
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-11-methyl-10-(4-nitrophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82274875
9-chloro-3-(3,4-dichlorophenyl)-2-methyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 82274820
3-methyl-4-(4-nitrophenyl)-1-phenyl-5,6,7,8-tetrahydropyrazolo[3,4-b]quinoline
CID 139233397
5-chloro-1,3-dimethyl-4-(4-nitrophenyl)pyrazole
CID 71501870
2-chloro-10-(2-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82274863
10-(4-chlorophenyl)-11-methyl-2-(trifluoromethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1319941
2-chloro-10-ethyl-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82274855
N-methyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62190595
4-(2-methyl-3-phenyl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)morpholine
CID 665998
5,7-dichloro-3-(4-chlorophenyl)-2,6-dimethylpyrazolo[1,5-a]pyrimidine
CID 82274661
1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone
CID 16668280
N-methyl-2-(4-nitrophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62191053

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The IUPAC name of 9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (CID 82274827) is 9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.
What is the SMILES notation for 9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The canonical SMILES for 9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is Cc1nn2c(Cl)c3c(nc2c1-c1ccc([N+](=O)[O-])cc1)CCCC3.
What is the InChIKey of 9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The InChIKey is KUCHWVFFMDUSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c1-10-15(11-6-8-12(9-7-11)22(23)24)17-19-14-5-3-2-4-13(14)16(18)21(17)20-10/h6-9H,2-5H2,1H3.
What are the key properties of 9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline has a molecular weight of 342.79 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-methyl-3-(4-nitrophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is sourced from PubChem (CID 82274827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).