2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

C20H17ClN4O — CID 166645678

IUPAC2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c3c(nc12)CCCC3
InChIInChI=1S/C20H17ClN4O/c21-13-7-5-12(6-8-13)20(9-10-20)17-15(11-22)18-23-16-4-2-1-3-14(16)19(26)25(18)24-17/h5-8,24H,1-4,9-10H2
InChIKeyJINGZBICVRVHAD-UHFFFAOYSA-N
MW364.84 g/mol
LogP3.51
Rot. Bonds2

About 2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile

2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (PubChem CID 166645678) has the molecular formula C20H17ClN4O and a molecular weight of 364.84 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
PubChem CID166645678
Molecular FormulaC20H17ClN4O
Molecular Weight364.84 g/mol
Exact Mass364.11
IUPAC Name2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile
SMILESN#Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c3c(nc12)CCCC3
InChIInChI=1S/C20H17ClN4O/c21-13-7-5-12(6-8-13)20(9-10-20)17-15(11-22)18-23-16-4-2-1-3-14(16)19(26)25(18)24-17/h5-8,24H,1-4,9-10H2
InChIKeyJINGZBICVRVHAD-UHFFFAOYSA-N
XLogP3.51
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[1-(4-chlorophenyl)cyclopropyl]-8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carbonitrile
CID 166645677
2-[1-(4-chlorophenyl)cyclopropyl]-6-(3-cyanophenoxy)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 166645682
N-(4-chlorophenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide
CID 50768718
N-(4-chlorophenyl)-2-(9-oxo-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-2-yl)acetamide
CID 18531489
3-methyl-2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 656272
4-(4-chlorophenyl)-2-(methylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56933567
3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 123842621
8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid
CID 114514419
3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile
CID 82611386
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4304195
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 3613608
2-methyl-3-naphthalen-1-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 870320

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The IUPAC name of 2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile (CID 166645678) is 2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile.
What is the SMILES notation for 2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The canonical SMILES for 2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is N#Cc1c(C2(c3ccc(Cl)cc3)CC2)[nH]n2c(=O)c3c(nc12)CCCC3.
What is the InChIKey of 2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
The InChIKey is JINGZBICVRVHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O/c21-13-7-5-12(6-8-13)20(9-10-20)17-15(11-22)18-23-16-4-2-1-3-14(16)19(26)25(18)24-17/h5-8,24H,1-4,9-10H2.
What are the key properties of 2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile?
2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile has a molecular weight of 364.84 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)cyclopropyl]-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carbonitrile is sourced from PubChem (CID 166645678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).