4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile

C21H21FN4 — CID 56520975

IUPAC4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1)Cn1ccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H21FN4/c1-16(2)25(14-18-5-3-17(13-23)4-6-18)15-26-12-11-21(24-26)19-7-9-20(22)10-8-19/h3-12,16H,14-15H2,1-2H3
InChIKeyOZBLBZDULVGAGE-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.43
Rot. Bonds6

About 4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile

4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile (PubChem CID 56520975) has the molecular formula C21H21FN4 and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile
PubChem CID56520975
Molecular FormulaC21H21FN4
Molecular Weight348.43 g/mol
Exact Mass348.18
IUPAC Name4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)N(Cc1ccc(C#N)cc1)Cn1ccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C21H21FN4/c1-16(2)25(14-18-5-3-17(13-23)4-6-18)15-26-12-11-21(24-26)19-7-9-20(22)10-8-19/h3-12,16H,14-15H2,1-2H3
InChIKeyOZBLBZDULVGAGE-UHFFFAOYSA-N
XLogP4.43
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl-propan-2-ylamino]methyl]benzonitrile
CID 86869618
1-ethyl-3-(4-ethylphenyl)pyrazole
CID 70954966
2-[[(4-cyanophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 86866924
2-[3-(4-fluorophenyl)pyrazol-1-yl]ethanamine
CID 50896464
4-[5-ethyl-1-[(4-fluorophenyl)methyl]-2,4-dimethylpyrrol-3-yl]benzonitrile
CID 154190510
4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 61451334
4-[1-[(3-methylmorpholin-4-yl)methyl]pyrazol-3-yl]benzonitrile
CID 56821473
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
4-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]benzonitrile
CID 7713290
4-[1-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]pyrazol-3-yl]benzonitrile
CID 91613888
N-(4-cyanophenyl)-4-[1-(2-hydroxyethyl)pyrazol-3-yl]-N-methylbenzamide
CID 141417142
3-(4-fluorophenyl)-1-[(4-phenylmethoxyphenyl)methyl]pyrazole
CID 141039468

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile (CID 56520975) is 4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile is CC(C)N(Cc1ccc(C#N)cc1)Cn1ccc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile?
The InChIKey is OZBLBZDULVGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4/c1-16(2)25(14-18-5-3-17(13-23)4-6-18)15-26-12-11-21(24-26)19-7-9-20(22)10-8-19/h3-12,16H,14-15H2,1-2H3.
What are the key properties of 4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile?
4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile has a molecular weight of 348.43 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-fluorophenyl)pyrazol-1-yl]methyl-propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 56520975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).