1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide

C14H17BrN4O — CID 64780776

IUPAC1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(C(C)NC)cc2Br)n1
InChIInChI=1S/C14H17BrN4O/c1-9(16-2)10-4-5-13(11(15)8-10)19-7-6-12(18-19)14(20)17-3/h4-9,16H,1-3H3,(H,17,20)
InChIKeyDDIMANHMXSGEBR-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.27
Rot. Bonds4

About 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide

1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide (PubChem CID 64780776) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide
PubChem CID64780776
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(C(C)NC)cc2Br)n1
InChIInChI=1S/C14H17BrN4O/c1-9(16-2)10-4-5-13(11(15)8-10)19-7-6-12(18-19)14(20)17-3/h4-9,16H,1-3H3,(H,17,20)
InChIKeyDDIMANHMXSGEBR-UHFFFAOYSA-N
XLogP2.27
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide (CID 64780776) is 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ccc(C(C)NC)cc2Br)n1.
What is the InChIKey of 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is DDIMANHMXSGEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-9(16-2)10-4-5-13(11(15)8-10)19-7-6-12(18-19)14(20)17-3/h4-9,16H,1-3H3,(H,17,20).
What are the key properties of 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide?
1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 337.22 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[1-(methylamino)ethyl]phenyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 64780776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).