3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide

C19H15BrF2N4O5 — CID 4864756

IUPAC3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)ccc1OC(F)F
InChIInChI=1S/C19H15BrF2N4O5/c1-30-16-8-13(5-6-15(16)31-19(21)22)23-18(27)12-4-2-3-11(7-12)9-25-10-14(20)17(24-25)26(28)29/h2-8,10,19H,9H2,1H3,(H,23,27)
InChIKeyBSTZJUSTDIODCQ-UHFFFAOYSA-N
MW497.25 g/mol
LogP4.46
Rot. Bonds8

About 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide

3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide (PubChem CID 4864756) has the molecular formula C19H15BrF2N4O5 and a molecular weight of 497.25 g/mol. Its IUPAC name is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide.

Molecular Properties

Compound Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide
PubChem CID4864756
Molecular FormulaC19H15BrF2N4O5
Molecular Weight497.25 g/mol
Exact Mass496.02
IUPAC Name3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide
SMILESCOc1cc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)ccc1OC(F)F
InChIInChI=1S/C19H15BrF2N4O5/c1-30-16-8-13(5-6-15(16)31-19(21)22)23-18(27)12-4-2-3-11(7-12)9-25-10-14(20)17(24-25)26(28)29/h2-8,10,19H,9H2,1H3,(H,23,27)
InChIKeyBSTZJUSTDIODCQ-UHFFFAOYSA-N
XLogP4.46
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.25
LogP ≤ 54.46
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide?
The IUPAC name of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide (CID 4864756) is 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide.
What is the SMILES notation for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide?
The canonical SMILES for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide is COc1cc(NC(=O)c2cccc(Cn3cc(Br)c([N+](=O)[O-])n3)c2)ccc1OC(F)F.
What is the InChIKey of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide?
The InChIKey is BSTZJUSTDIODCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N4O5/c1-30-16-8-13(5-6-15(16)31-19(21)22)23-18(27)12-4-2-3-11(7-12)9-25-10-14(20)17(24-25)26(28)29/h2-8,10,19H,9H2,1H3,(H,23,27).
What are the key properties of 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide?
3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide has a molecular weight of 497.25 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]benzamide is sourced from PubChem (CID 4864756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).