2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile

C15H17BrN4O — CID 107467689

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile
SMILESCCn1nc(C)c(Br)c1CNc1c(C#N)cccc1OC
InChIInChI=1S/C15H17BrN4O/c1-4-20-12(14(16)10(2)19-20)9-18-15-11(8-17)6-5-7-13(15)21-3/h5-7,18H,4,9H2,1-3H3
InChIKeyRMUCEFCWCKZRKP-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.47
Rot. Bonds5

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile (PubChem CID 107467689) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile
PubChem CID107467689
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile
SMILESCCn1nc(C)c(Br)c1CNc1c(C#N)cccc1OC
InChIInChI=1S/C15H17BrN4O/c1-4-20-12(14(16)10(2)19-20)9-18-15-11(8-17)6-5-7-13(15)21-3/h5-7,18H,4,9H2,1-3H3
InChIKeyRMUCEFCWCKZRKP-UHFFFAOYSA-N
XLogP3.47
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107598752
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467448
2-[(3-bromofuran-2-yl)methylamino]-3-methoxybenzonitrile
CID 107467156
3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile
CID 107789467
2-[(3-hydroxy-6-methyl-2-pyridinyl)methylamino]-3-methoxybenzonitrile
CID 107467076
2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370
2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 106263819
2-(2-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile (CID 107467689) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile is CCn1nc(C)c(Br)c1CNc1c(C#N)cccc1OC.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile?
The InChIKey is RMUCEFCWCKZRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-4-20-12(14(16)10(2)19-20)9-18-15-11(8-17)6-5-7-13(15)21-3/h5-7,18H,4,9H2,1-3H3.
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile has a molecular weight of 349.23 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107467689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).