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

C14H14BrFN4 — CID 107533962

IUPAC2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
SMILESCCc1nn(C)cc1CNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H14BrFN4/c1-3-11-10(8-20(2)19-11)7-18-12-5-4-9(6-17)13(15)14(12)16/h4-5,8,18H,3,7H2,1-2H3
InChIKeyBRLKFSDHWCXDHM-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.37
Rot. Bonds4

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

2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile (PubChem CID 107533962) has the molecular formula C14H14BrFN4 and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
PubChem CID107533962
Molecular FormulaC14H14BrFN4
Molecular Weight337.20 g/mol
Exact Mass336.04
IUPAC Name2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
SMILESCCc1nn(C)cc1CNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C14H14BrFN4/c1-3-11-10(8-20(2)19-11)7-18-12-5-4-9(6-17)13(15)14(12)16/h4-5,8,18H,3,7H2,1-2H3
InChIKeyBRLKFSDHWCXDHM-UHFFFAOYSA-N
XLogP3.37
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 112668216
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-nitrobenzonitrile
CID 115886953
4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 107788039
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
6-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 104599955
2-bromo-3-fluoro-4-[(4-methylthiophen-3-yl)methylamino]benzonitrile
CID 107533855
2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668885
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 115991752
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 112668229
N-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909034

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile (CID 107533962) is 2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile is CCc1nn(C)cc1CNc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile?
The InChIKey is BRLKFSDHWCXDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN4/c1-3-11-10(8-20(2)19-11)7-18-12-5-4-9(6-17)13(15)14(12)16/h4-5,8,18H,3,7H2,1-2H3.
What are the key properties of 2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile?
2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile has a molecular weight of 337.20 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 107533962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).