2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H14N4O3 — CID 1051569

IUPAC2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccccc1
InChIInChI=1S/C19H14N4O3/c1-12-18(14-5-3-2-4-6-14)19-20-16(11-17(24)22(19)21-12)13-7-9-15(10-8-13)23(25)26/h2-11,21H,1H3
InChIKeyXISRVALMPPEBHA-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.57
Rot. Bonds3

About 2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 1051569) has the molecular formula C19H14N4O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID1051569
Molecular FormulaC19H14N4O3
Molecular Weight346.35 g/mol
Exact Mass346.11
IUPAC Name2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccccc1
InChIInChI=1S/C19H14N4O3/c1-12-18(14-5-3-2-4-6-14)19-20-16(11-17(24)22(19)21-12)13-7-9-15(10-8-13)23(25)26/h2-11,21H,1H3
InChIKeyXISRVALMPPEBHA-UHFFFAOYSA-N
XLogP3.57
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-methyl-2,3-diphenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 5039735
2-benzyl-3-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 2257249
5-(3-nitrophenyl)-3-phenyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 2810974
2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 780981
2-amino-3-[(4-methylphenyl)diazenyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 135431535
2-Methyl-3,5-diphenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 798757
Cambridge id 5671353
CID 3764450
3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192821
6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192954
2-(4-Fluoro-phenyl)-5-(4-nitro-phenyl)-pyrazolo[1,5-a]pyrimidin-7-ol
CID 1081350
ethyl 4-methyl-4-[2-methyl-3-(4-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 137632739
ethyl 4-[2-methyl-3-(4-nitrophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 137652221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 1051569) is 2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccccc1.
What is the InChIKey of 2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XISRVALMPPEBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O3/c1-12-18(14-5-3-2-4-6-14)19-20-16(11-17(24)22(19)21-12)13-7-9-15(10-8-13)23(25)26/h2-11,21H,1H3.
What are the key properties of 2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 346.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-nitrophenyl)-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1051569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).