7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H14BrN7O4 — CID 135846657

IUPAC7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4cc([N+](=O)[O-])ccc4O)nn23)n1
InChIInChI=1S/C18H14BrN7O4/c1-2-24-9-11(19)17(23-24)14-5-6-20-16-8-13(22-25(14)16)18(28)21-12-7-10(26(29)30)3-4-15(12)27/h3-9,27H,2H2,1H3,(H,21,28)
InChIKeyPQEVAQCWDNMLDY-UHFFFAOYSA-N
MW472.26 g/mol
LogP3.24
Rot. Bonds5

About 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 135846657) has the molecular formula C18H14BrN7O4 and a molecular weight of 472.26 g/mol. Its IUPAC name is 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID135846657
Molecular FormulaC18H14BrN7O4
Molecular Weight472.26 g/mol
Exact Mass471.03
IUPAC Name7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4cc([N+](=O)[O-])ccc4O)nn23)n1
InChIInChI=1S/C18H14BrN7O4/c1-2-24-9-11(19)17(23-24)14-5-6-20-16-8-13(22-25(14)16)18(28)21-12-7-10(26(29)30)3-4-15(12)27/h3-9,27H,2H2,1H3,(H,21,28)
InChIKeyPQEVAQCWDNMLDY-UHFFFAOYSA-N
XLogP3.24
TPSA140.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.26
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(4-bromo-1-ethylpyrazol-3-yl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468626
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468440
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-methoxy-5-methylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468405
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-methylpropyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468432
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468623
dimethyl 5-[[7-(4-bromo-1-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19468354
7-(4-bromo-1-ethylpyrazol-3-yl)-N-prop-2-enylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468380
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468548
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468518
7-(4-bromo-1-ethylpyrazol-3-yl)-N-hexylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468377
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468476
7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19468479

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 135846657) is 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4cc([N+](=O)[O-])ccc4O)nn23)n1.
What is the InChIKey of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is PQEVAQCWDNMLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN7O4/c1-2-24-9-11(19)17(23-24)14-5-6-20-16-8-13(22-25(14)16)18(28)21-12-7-10(26(29)30)3-4-15(12)27/h3-9,27H,2H2,1H3,(H,21,28).
What are the key properties of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 472.26 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2-hydroxy-5-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 135846657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).