3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

C22H23N7O2 — CID 58014596

IUPAC3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIInChI=1S/C22H23N7O2/c1-15-12-24-22(26-18-6-8-19(9-7-18)29(30)31)27-21(15)17-13-25-28(14-17)20(10-11-23)16-4-2-3-5-16/h6-9,12-14,16,20H,2-5,10H2,1H3,(H,24,26,27)
InChIKeyQGNWHGSTOITNFT-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.95
Rot. Bonds7

About 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile

3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (PubChem CID 58014596) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
PubChem CID58014596
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
SMILESCc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1
InChIInChI=1S/C22H23N7O2/c1-15-12-24-22(26-18-6-8-19(9-7-18)29(30)31)27-21(15)17-13-25-28(14-17)20(10-11-23)16-4-2-3-5-16/h6-9,12-14,16,20H,2-5,10H2,1H3,(H,24,26,27)
InChIKeyQGNWHGSTOITNFT-UHFFFAOYSA-N
XLogP4.95
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-anilino-4-(1H-pyrrol-3-yl) pyrimidine deriv. 8b
CID 6539306
Pyrazolo[1,5-b]pyridazine deriv. 21
CID 6539363
N-(3-nitrophenyl)-4-(pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
CID 10215271
N-(3-nitrophenyl)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine, 6
CID 6420140
4-(1-cyclopentylpyrazol-4-yl)-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-5-fluoropyrimidin-2-amine
CID 155532302
2-(3,5-Dimethylpyrazol-1-yl)-5-(4-nitrophenyl)pyrimidine
CID 755182
4-(1-methylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
CID 70693347
4-(1-ethylindazol-3-yl)-N-(4-nitrophenyl)pyrimidin-2-amine
CID 70693348
4-(1-ethylindazol-3-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 70695450
4-[3-(4-Nitrophenyl)-1-phenylpyrazol-4-yl]-6-phenylpyrimidin-2-amine
CID 164612597
N-[4-[[4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-5-methylpyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 58014392
2-(3,5-dimethylpyrazol-1-yl)-6-methyl-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 166630266

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile (CID 58014596) is 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is Cc1cnc(Nc2ccc([N+](=O)[O-])cc2)nc1-c1cnn(C(CC#N)C2CCCC2)c1.
What is the InChIKey of 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is QGNWHGSTOITNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-15-12-24-22(26-18-6-8-19(9-7-18)29(30)31)27-21(15)17-13-25-28(14-17)20(10-11-23)16-4-2-3-5-16/h6-9,12-14,16,20H,2-5,10H2,1H3,(H,24,26,27).
What are the key properties of 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile?
3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 417.47 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-[4-[5-methyl-2-(4-nitroanilino)pyrimidin-4-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 58014596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).