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

C20H14BrN5O5 — CID 19462278

IUPAC3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccccc1Oc1cc(NC(=O)c2nn3cccnc3c2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H14BrN5O5/c1-30-15-5-2-3-6-16(15)31-14-10-12(9-13(11-14)26(28)29)23-20(27)18-17(21)19-22-7-4-8-25(19)24-18/h2-11H,1H3,(H,23,27)
InChIKeyREQKWEBTCCRVKE-UHFFFAOYSA-N
MW484.27 g/mol
LogP4.45
Rot. Bonds6

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

3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19462278) has the molecular formula C20H14BrN5O5 and a molecular weight of 484.27 g/mol. Its IUPAC name is 3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID19462278
Molecular FormulaC20H14BrN5O5
Molecular Weight484.27 g/mol
Exact Mass483.02
IUPAC Name3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccccc1Oc1cc(NC(=O)c2nn3cccnc3c2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H14BrN5O5/c1-30-15-5-2-3-6-16(15)31-14-10-12(9-13(11-14)26(28)29)23-20(27)18-17(21)19-22-7-4-8-25(19)24-18/h2-11H,1H3,(H,23,27)
InChIKeyREQKWEBTCCRVKE-UHFFFAOYSA-N
XLogP4.45
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.27
LogP ≤ 54.45
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

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19264390
4-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481124
3-bromo-N-(2-hydroxy-4-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462344
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463175
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methylpyrazole-4-carboxamide
CID 19474688
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19414590
3-bromo-N-(4-methyl-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19462088
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19517005
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275454
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-7-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416796
3-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19541613
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19440785

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19462278) is 3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccccc1Oc1cc(NC(=O)c2nn3cccnc3c2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is REQKWEBTCCRVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN5O5/c1-30-15-5-2-3-6-16(15)31-14-10-12(9-13(11-14)26(28)29)23-20(27)18-17(21)19-22-7-4-8-25(19)24-18/h2-11H,1H3,(H,23,27).
What are the key properties of 3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 484.27 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19462278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).