7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine

C25H24N4O3 — CID 69154485

IUPAC7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1c(-c2ccc(OCc3ccccc3)cc2)nn2c(C3CCCCC3)ccnc12
InChIInChI=1S/C25H24N4O3/c30-29(31)24-23(20-11-13-21(14-12-20)32-17-18-7-3-1-4-8-18)27-28-22(15-16-26-25(24)28)19-9-5-2-6-10-19/h1,3-4,7-8,11-16,19H,2,5-6,9-10,17H2
InChIKeyVWNYKGYLLOHVKW-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.93
Rot. Bonds6

About 7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine

7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 69154485) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID69154485
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine
SMILESO=[N+]([O-])c1c(-c2ccc(OCc3ccccc3)cc2)nn2c(C3CCCCC3)ccnc12
InChIInChI=1S/C25H24N4O3/c30-29(31)24-23(20-11-13-21(14-12-20)32-17-18-7-3-1-4-8-18)27-28-22(15-16-26-25(24)28)19-9-5-2-6-10-19/h1,3-4,7-8,11-16,19H,2,5-6,9-10,17H2
InChIKeyVWNYKGYLLOHVKW-UHFFFAOYSA-N
XLogP5.93
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

3-cyclopentyl-2-(4-phenylmethoxyphenyl)cyclopent-2-en-1-one
CID 66879244
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
5-cyclopentyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole
CID 146533306
7-cyclohexyl-6-(4-phenylmethoxyphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15957966
ethane;2-(4-phenoxyphenyl)-7-piperidin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 163402618
methyl 4-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-oxobutanoate
CID 15958094
2-phenyl-7-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 66498307
2-[2-nitro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 67546640
N-cyano-7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15958107
N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]propane-2-sulfonamide
CID 15958097
3-[4-bromo-1-cyclohexyl-5-(4-phenylmethoxyphenyl)pyrazol-3-yl]prop-2-enoic acid
CID 66916212
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine (CID 69154485) is 7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine is O=[N+]([O-])c1c(-c2ccc(OCc3ccccc3)cc2)nn2c(C3CCCCC3)ccnc12.
What is the InChIKey of 7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is VWNYKGYLLOHVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-29(31)24-23(20-11-13-21(14-12-20)32-17-18-7-3-1-4-8-18)27-28-22(15-16-26-25(24)28)19-9-5-2-6-10-19/h1,3-4,7-8,11-16,19H,2,5-6,9-10,17H2.
What are the key properties of 7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine?
7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 428.49 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-3-nitro-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 69154485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).