(2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone

C20H14N4O4 — CID 156767550

IUPAC(2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCc1cccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)c1
InChIInChI=1S/C20H14N4O4/c1-12-3-2-4-13(7-12)17-9-19-21-10-14(11-23(19)22-17)20(26)16-8-15(24(27)28)5-6-18(16)25/h2-11,25H,1H3
InChIKeyICYYNBQMHCTFJD-UHFFFAOYSA-N
MW374.36 g/mol
LogP3.55
Rot. Bonds4

About (2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone

(2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 156767550) has the molecular formula C20H14N4O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is (2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID156767550
Molecular FormulaC20H14N4O4
Molecular Weight374.36 g/mol
Exact Mass374.10
IUPAC Name(2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCc1cccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)c1
InChIInChI=1S/C20H14N4O4/c1-12-3-2-4-13(7-12)17-9-19-21-10-14(11-23(19)22-17)20(26)16-8-15(24(27)28)5-6-18(16)25/h2-11,25H,1H3
InChIKeyICYYNBQMHCTFJD-UHFFFAOYSA-N
XLogP3.55
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
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'}

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Related Compounds

[2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone
CID 156767545
4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 156767564
4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 170943870
7-methyl-2-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 82371069
2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 82371025
(2-hydroxy-5-methylphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 139223051
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115
2-(1-methylpyrazol-4-yl)-6-nitropyrazolo[1,5-a]pyrimidine
CID 67053225
(2-hydroxyphenyl)-[3-methyl-1-(3-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 139223049
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
(5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 1211946
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of (2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone (CID 156767550) is (2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone.
What is the SMILES notation for (2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for (2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone is Cc1cccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)c1.
What is the InChIKey of (2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is ICYYNBQMHCTFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4/c1-12-3-2-4-13(7-12)17-9-19-21-10-14(11-23(19)22-17)20(26)16-8-15(24(27)28)5-6-18(16)25/h2-11,25H,1H3.
What are the key properties of (2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone?
(2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 374.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 156767550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).