1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile

C17H17ClN4O — CID 13281608

IUPAC1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile
SMILESCC(C)c1ccc(-n2ncc(C#N)c2N2C(=O)CC2C)c(Cl)c1
InChIInChI=1S/C17H17ClN4O/c1-10(2)12-4-5-15(14(18)7-12)22-17(13(8-19)9-20-22)21-11(3)6-16(21)23/h4-5,7,9-11H,6H2,1-3H3
InChIKeyCARHAJIQYFPVLO-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.65
Rot. Bonds3

About 1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile

1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile (PubChem CID 13281608) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile
PubChem CID13281608
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile
SMILESCC(C)c1ccc(-n2ncc(C#N)c2N2C(=O)CC2C)c(Cl)c1
InChIInChI=1S/C17H17ClN4O/c1-10(2)12-4-5-15(14(18)7-12)22-17(13(8-19)9-20-22)21-11(3)6-16(21)23/h4-5,7,9-11H,6H2,1-3H3
InChIKeyCARHAJIQYFPVLO-UHFFFAOYSA-N
XLogP3.65
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile (CID 13281608) is 1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile is CC(C)c1ccc(-n2ncc(C#N)c2N2C(=O)CC2C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile?
The InChIKey is CARHAJIQYFPVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-10(2)12-4-5-15(14(18)7-12)22-17(13(8-19)9-20-22)21-11(3)6-16(21)23/h4-5,7,9-11H,6H2,1-3H3.
What are the key properties of 1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile?
1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile has a molecular weight of 328.80 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-propan-2-ylphenyl)-5-(2-methyl-4-oxoazetidin-1-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 13281608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).