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

C19H13ClN4O3 — CID 1356071

IUPAC3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN4O3/c1-11-18(13-2-6-14(20)7-3-13)19-21-16(10-17(25)23(19)22-11)12-4-8-15(9-5-12)24(26)27/h2-10,22H,1H3
InChIKeyPQVHKFNTKCOLFN-UHFFFAOYSA-N
MW380.79 g/mol
LogP4.23
Rot. Bonds3

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

3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 1356071) has the molecular formula C19H13ClN4O3 and a molecular weight of 380.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID1356071
Molecular FormulaC19H13ClN4O3
Molecular Weight380.79 g/mol
Exact Mass380.07
IUPAC Name3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN4O3/c1-11-18(13-2-6-14(20)7-3-13)19-21-16(10-17(25)23(19)22-11)12-4-8-15(9-5-12)24(26)27/h2-10,22H,1H3
InChIKeyPQVHKFNTKCOLFN-UHFFFAOYSA-N
XLogP4.23
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 54.23
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

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
5-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457428
2-(2-methylphenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 780981
5-{4-nitrophenyl}-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 1051569
Cambridge id 5671353
CID 3764450
3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192819
3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192821
3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192869
3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192952
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 1356071) is 3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1[nH]n2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)nc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PQVHKFNTKCOLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3/c1-11-18(13-2-6-14(20)7-3-13)19-21-16(10-17(25)23(19)22-11)12-4-8-15(9-5-12)24(26)27/h2-10,22H,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 380.79 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 1356071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).