3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide

C12H12BrN3O2 — CID 60735936

IUPAC3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCc2cn[nH]c2)cc1Br
InChIInChI=1S/C12H12BrN3O2/c1-18-11-3-2-9(4-10(11)13)12(17)14-5-8-6-15-16-7-8/h2-4,6-7H,5H2,1H3,(H,14,17)(H,15,16)
InChIKeyQFEDZNJEYDCFLP-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.11
Rot. Bonds4

About 3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide

3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide (PubChem CID 60735936) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
PubChem CID60735936
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
SMILESCOc1ccc(C(=O)NCc2cn[nH]c2)cc1Br
InChIInChI=1S/C12H12BrN3O2/c1-18-11-3-2-9(4-10(11)13)12(17)14-5-8-6-15-16-7-8/h2-4,6-7H,5H2,1H3,(H,14,17)(H,15,16)
InChIKeyQFEDZNJEYDCFLP-UHFFFAOYSA-N
XLogP2.11
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61139806
3-bromo-4-methoxy-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 114181973
3-bromo-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 27259778
3-bromo-N-[2-[(3-bromo-4-methoxybenzoyl)amino]ethyl]-4-methoxybenzamide
CID 5120217
3-bromo-N-(furan-3-ylmethyl)-4-methoxybenzamide
CID 47034242
4-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 60736168
3-bromo-N-ethyl-4-methoxybenzamide
CID 51200283
4-carbamothioyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 54982080
2-amino-4,5-dimethoxy-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61139995
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
2-(methylamino)-N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 62178514
3-bromo-4-methoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 47290705

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide (CID 60735936) is 3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide is COc1ccc(C(=O)NCc2cn[nH]c2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide?
The InChIKey is QFEDZNJEYDCFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-18-11-3-2-9(4-10(11)13)12(17)14-5-8-6-15-16-7-8/h2-4,6-7H,5H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide?
3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide has a molecular weight of 310.15 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzamide is sourced from PubChem (CID 60735936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).