3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide

C16H20BrN3O2 — CID 51123927

IUPAC3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(Cc2cnn(C)c2)C(C)C)cc1Br
InChIInChI=1S/C16H20BrN3O2/c1-11(2)20(10-12-8-18-19(3)9-12)16(21)13-5-6-15(22-4)14(17)7-13/h5-9,11H,10H2,1-4H3
InChIKeyDUNPSMQHDXZMMJ-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.24
Rot. Bonds5

About 3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide

3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide (PubChem CID 51123927) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide
PubChem CID51123927
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc(C(=O)N(Cc2cnn(C)c2)C(C)C)cc1Br
InChIInChI=1S/C16H20BrN3O2/c1-11(2)20(10-12-8-18-19(3)9-12)16(21)13-5-6-15(22-4)14(17)7-13/h5-9,11H,10H2,1-4H3
InChIKeyDUNPSMQHDXZMMJ-UHFFFAOYSA-N
XLogP3.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide (CID 51123927) is 3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide is COc1ccc(C(=O)N(Cc2cnn(C)c2)C(C)C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide?
The InChIKey is DUNPSMQHDXZMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-11(2)20(10-12-8-18-19(3)9-12)16(21)13-5-6-15(22-4)14(17)7-13/h5-9,11H,10H2,1-4H3.
What are the key properties of 3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide?
3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide has a molecular weight of 366.26 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 51123927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).