4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile

C16H20N4 — CID 146733715

IUPAC4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(C#N)cc1
InChIInChI=1S/C16H20N4/c1-3-4-9-20(2)12-15-11-18-19-16(15)14-7-5-13(10-17)6-8-14/h5-8,11H,3-4,9,12H2,1-2H3,(H,18,19)
InChIKeyRIRFQEPFQMAFSJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.18
Rot. Bonds6

About 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile

4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile (PubChem CID 146733715) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
PubChem CID146733715
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
SMILESCCCCN(C)Cc1cn[nH]c1-c1ccc(C#N)cc1
InChIInChI=1S/C16H20N4/c1-3-4-9-20(2)12-15-11-18-19-16(15)14-7-5-13(10-17)6-8-14/h5-8,11H,3-4,9,12H2,1-2H3,(H,18,19)
InChIKeyRIRFQEPFQMAFSJ-UHFFFAOYSA-N
XLogP3.18
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[2-aminoethyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile
CID 86303224
3-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenoxy]-N,N-dimethylbenzamide
CID 147560072
N-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-ethylsulfonyl-N-methylethanamine
CID 166194678
4-[4-[(2-methylpropylamino)methyl]-1H-pyrazol-5-yl]benzonitrile
CID 79484688
N-methyl-N-[[5-[4-(2-methylpropoxy)-3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 157186184
N-[[5-[3,5-dimethoxy-4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 158486957
3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-ethylbenzamide
CID 162276236
3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile;3-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenol;4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenol;[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]phenyl]methanol;N-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine;N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 159162126
N-[[5-(6-methoxy-3-pyridinyl)-1H-pyrazol-4-yl]methyl]-N-methylpropan-1-amine
CID 118122182
N-[[5-(5-chloro-2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 162290999
N-methyl-5-[4-[[methyl(propyl)amino]methyl]-1H-pyrazol-5-yl]-N-propan-2-ylpyridin-2-amine
CID 118122192
N-methyl-3-(1-methylimidazol-2-yl)-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 77095726

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile (CID 146733715) is 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile is CCCCN(C)Cc1cn[nH]c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?
The InChIKey is RIRFQEPFQMAFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-3-4-9-20(2)12-15-11-18-19-16(15)14-7-5-13(10-17)6-8-14/h5-8,11H,3-4,9,12H2,1-2H3,(H,18,19).
What are the key properties of 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile?
4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 146733715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).