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

C19H12Cl2N4O3 — CID 46214736

IUPAC3-(2,4-dichlorophenyl)-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)cc1Cl
InChIInChI=1S/C19H12Cl2N4O3/c1-10-18(14-7-4-12(20)8-15(14)21)19-22-16(9-17(26)24(19)23-10)11-2-5-13(6-3-11)25(27)28/h2-9,23H,1H3
InChIKeyZQTOOKDHSMPCTP-UHFFFAOYSA-N
MW415.24 g/mol
LogP4.88
Rot. Bonds3

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

3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46214736) has the molecular formula C19H12Cl2N4O3 and a molecular weight of 415.24 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46214736
Molecular FormulaC19H12Cl2N4O3
Molecular Weight415.24 g/mol
Exact Mass414.03
IUPAC Name3-(2,4-dichlorophenyl)-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)cc1Cl
InChIInChI=1S/C19H12Cl2N4O3/c1-10-18(14-7-4-12(20)8-15(14)21)19-22-16(9-17(26)24(19)23-10)11-2-5-13(6-3-11)25(27)28/h2-9,23H,1H3
InChIKeyZQTOOKDHSMPCTP-UHFFFAOYSA-N
XLogP4.88
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 54.88
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46214736) is 3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(2,4-dichlorophenyl)-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)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZQTOOKDHSMPCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N4O3/c1-10-18(14-7-4-12(20)8-15(14)21)19-22-16(9-17(26)24(19)23-10)11-2-5-13(6-3-11)25(27)28/h2-9,23H,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 415.24 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-methyl-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46214736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).