[2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone

C21H17N5O4 — CID 156767545

IUPAC[2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone
SMILESCN(C)c1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIInChI=1S/C21H17N5O4/c1-24(2)15-5-3-13(4-6-15)18-10-20-22-11-14(12-25(20)23-18)21(28)17-9-16(26(29)30)7-8-19(17)27/h3-12,27H,1-2H3
InChIKeyTZUHGDZNELVATG-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.31
Rot. Bonds5

About [2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone

[2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone (PubChem CID 156767545) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is [2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone
PubChem CID156767545
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name[2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone
SMILESCN(C)c1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1
InChIInChI=1S/C21H17N5O4/c1-24(2)15-5-3-13(4-6-15)18-10-20-22-11-14(12-25(20)23-18)21(28)17-9-16(26(29)30)7-8-19(17)27/h3-12,27H,1-2H3
InChIKeyTZUHGDZNELVATG-UHFFFAOYSA-N
XLogP3.31
TPSA113.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 156767564
(2-hydroxy-5-nitrophenyl)-[2-(3-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 156767550
4-[6-(2-hydroxy-5-nitrobenzoyl)pyrazolo[1,5-a]pyrimidin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 170943870
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115
4-[6-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)-2-pyridinyl]-N,N-dimethylaniline
CID 19421082
2-(1-methylpyrazol-4-yl)-6-nitropyrazolo[1,5-a]pyrimidine
CID 67053225
N,N-dimethyl-4-[5-(4-nitrophenyl)-1H-pyrazol-3-yl]aniline
CID 3809870
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
2-(2-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 151467946
(5-chloro-2-hydroxyphenyl)-[3-methyl-1-(4-nitrophenyl)pyrazolo[5,4-b]pyridin-5-yl]methanone
CID 1211946
2-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 82371025
7-methyl-2-(3-nitrophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 82371069

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone?
The IUPAC name of [2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone (CID 156767545) is [2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone.
What is the SMILES notation for [2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone?
The canonical SMILES for [2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone is CN(C)c1ccc(-c2cc3ncc(C(=O)c4cc([N+](=O)[O-])ccc4O)cn3n2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone?
The InChIKey is TZUHGDZNELVATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-24(2)15-5-3-13(4-6-15)18-10-20-22-11-14(12-25(20)23-18)21(28)17-9-16(26(29)30)7-8-19(17)27/h3-12,27H,1-2H3.
What are the key properties of [2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone?
[2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone has a molecular weight of 403.40 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-(2-hydroxy-5-nitrophenyl)methanone is sourced from PubChem (CID 156767545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).