4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

C20H20N8O2 — CID 151712895

IUPAC4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N8O2/c1-14-12-26(6-7-27(14)17-4-3-5-18(8-17)28(29)30)20-15(9-21)10-22-19(24-20)16-11-23-25(2)13-16/h3-5,8,10-11,13-14H,6-7,12H2,1-2H3/t14-/m1/s1
InChIKeyRGXVEMVIDPSGLB-CQSZACIVSA-N
MW404.43 g/mol
LogP2.37
Rot. Bonds4

About 4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile

4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (PubChem CID 151712895) has the molecular formula C20H20N8O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
PubChem CID151712895
Molecular FormulaC20H20N8O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile
SMILESC[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N8O2/c1-14-12-26(6-7-27(14)17-4-3-5-18(8-17)28(29)30)20-15(9-21)10-22-19(24-20)16-11-23-25(2)13-16/h3-5,8,10-11,13-14H,6-7,12H2,1-2H3/t14-/m1/s1
InChIKeyRGXVEMVIDPSGLB-CQSZACIVSA-N
XLogP2.37
TPSA117.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile (CID 151712895) is 4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
The InChIKey is RGXVEMVIDPSGLB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H20N8O2/c1-14-12-26(6-7-27(14)17-4-3-5-18(8-17)28(29)30)20-15(9-21)10-22-19(24-20)16-11-23-25(2)13-16/h3-5,8,10-11,13-14H,6-7,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile?
4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile has a molecular weight of 404.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-methyl-4-(3-nitrophenyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 151712895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).