3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C13H7BrClN5O3 — CID 19462102

IUPAC3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1nn2cccnc2c1Br
InChIInChI=1S/C13H7BrClN5O3/c14-10-11(18-19-5-1-4-16-12(10)19)13(21)17-8-3-2-7(15)6-9(8)20(22)23/h1-6H,(H,17,21)
InChIKeyKYLHHAHVVHATMM-UHFFFAOYSA-N
MW396.59 g/mol
LogP3.31
Rot. Bonds3

About 3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19462102) has the molecular formula C13H7BrClN5O3 and a molecular weight of 396.59 g/mol. Its IUPAC name is 3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19462102
Molecular FormulaC13H7BrClN5O3
Molecular Weight396.59 g/mol
Exact Mass394.94
IUPAC Name3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1nn2cccnc2c1Br
InChIInChI=1S/C13H7BrClN5O3/c14-10-11(18-19-5-1-4-16-12(10)19)13(21)17-8-3-2-7(15)6-9(8)20(22)23/h1-6H,(H,17,21)
InChIKeyKYLHHAHVVHATMM-UHFFFAOYSA-N
XLogP3.31
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.59
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-bromo-N-(4-methyl-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462088
3-bromo-N-(5-chloro-2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462067
3-bromo-N-(2-hydroxy-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462344
3-bromo-N-(2-methyl-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462119
4,5-dibromo-N-(4-chloro-2-nitrophenyl)-1H-pyrazole-3-carboxamide
CID 19508447
4-chloro-N-(4-chloro-2-nitrophenyl)pyridine-2-carboxamide
CID 60705527
3-chloro-N-(5-chloro-2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1259509
3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462278
3-bromo-N-(4-hydroxy-2-nitrophenyl)pyridine-2-carboxamide
CID 107518199
5-bromo-N-(4-chloro-2-nitrophenyl)pyridine-3-carboxamide
CID 60651825
N-(4-chloro-2-nitrophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 19481247
N-(2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414583

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19462102) is 3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1nn2cccnc2c1Br.
What is the InChIKey of 3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KYLHHAHVVHATMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClN5O3/c14-10-11(18-19-5-1-4-16-12(10)19)13(21)17-8-3-2-7(15)6-9(8)20(22)23/h1-6H,(H,17,21).
What are the key properties of 3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 396.59 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-chloro-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19462102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).