4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

C22H22ClN7O3S — CID 155688622

IUPAC4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2ncc(C#N)c(-c3cnn(-c4ccc(C=O)cc4Cl)c3)n2)CC1
InChIInChI=1S/C22H22ClN7O3S/c1-2-34(32,33)29-7-5-18(6-8-29)27-22-25-11-16(10-24)21(28-22)17-12-26-30(13-17)20-4-3-15(14-31)9-19(20)23/h3-4,9,11-14,18H,2,5-8H2,1H3,(H,25,27,28)
InChIKeyCPDZCPAJGGOIGT-UHFFFAOYSA-N
MW499.98 g/mol
LogP2.89
Rot. Bonds7

About 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 155688622) has the molecular formula C22H22ClN7O3S and a molecular weight of 499.98 g/mol. Its IUPAC name is 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID155688622
Molecular FormulaC22H22ClN7O3S
Molecular Weight499.98 g/mol
Exact Mass499.12
IUPAC Name4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2ncc(C#N)c(-c3cnn(-c4ccc(C=O)cc4Cl)c3)n2)CC1
InChIInChI=1S/C22H22ClN7O3S/c1-2-34(32,33)29-7-5-18(6-8-29)27-22-25-11-16(10-24)21(28-22)17-12-26-30(13-17)20-4-3-15(14-31)9-19(20)23/h3-4,9,11-14,18H,2,5-8H2,1H3,(H,25,27,28)
InChIKeyCPDZCPAJGGOIGT-UHFFFAOYSA-N
XLogP2.89
TPSA133.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (CID 155688622) is 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is CCS(=O)(=O)N1CCC(Nc2ncc(C#N)c(-c3cnn(-c4ccc(C=O)cc4Cl)c3)n2)CC1.
What is the InChIKey of 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is CPDZCPAJGGOIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O3S/c1-2-34(32,33)29-7-5-18(6-8-29)27-22-25-11-16(10-24)21(28-22)17-12-26-30(13-17)20-4-3-15(14-31)9-19(20)23/h3-4,9,11-14,18H,2,5-8H2,1H3,(H,25,27,28).
What are the key properties of 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 499.98 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-4-formylphenyl)pyrazol-4-yl]-2-[(1-ethylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155688622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).