5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C27H31N5O4 — CID 70354422

IUPAC5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N2C(=CC(CCN3CCCCC3)N2c2ccccc2)N1
InChIInChI=1S/C27H31N5O4/c1-19-25(27(33)34)26(20-9-8-12-23(17-20)32(35)36)31-24(28-19)18-22(13-16-29-14-6-3-7-15-29)30(31)21-10-4-2-5-11-21/h2,4-5,8-12,17-18,22,26,28H,3,6-7,13-16H2,1H3,(H,33,34)
InChIKeySYPPGILHCLLQHO-UHFFFAOYSA-N
MW489.58 g/mol
LogP4.42
Rot. Bonds7

About 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 70354422) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID70354422
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N2C(=CC(CCN3CCCCC3)N2c2ccccc2)N1
InChIInChI=1S/C27H31N5O4/c1-19-25(27(33)34)26(20-9-8-12-23(17-20)32(35)36)31-24(28-19)18-22(13-16-29-14-6-3-7-15-29)30(31)21-10-4-2-5-11-21/h2,4-5,8-12,17-18,22,26,28H,3,6-7,13-16H2,1H3,(H,33,34)
InChIKeySYPPGILHCLLQHO-UHFFFAOYSA-N
XLogP4.42
TPSA102.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid 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 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 70354422) is 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)N2C(=CC(CCN3CCCCC3)N2c2ccccc2)N1.
What is the InChIKey of 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is SYPPGILHCLLQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-19-25(27(33)34)26(20-9-8-12-23(17-20)32(35)36)31-24(28-19)18-22(13-16-29-14-6-3-7-15-29)30(31)21-10-4-2-5-11-21/h2,4-5,8-12,17-18,22,26,28H,3,6-7,13-16H2,1H3,(H,33,34).
What are the key properties of 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 489.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(3-nitrophenyl)-1-phenyl-2-(2-piperidin-1-ylethyl)-4,7-dihydro-2H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 70354422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).