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'}

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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).