4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile

C20H26N4O — CID 110011078

IUPAC4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
SMILESCc1c(C(C)NC2CCC(CO)CC2)cnn1-c1ccc(C#N)cc1
InChIInChI=1S/C20H26N4O/c1-14(23-18-7-3-17(13-25)4-8-18)20-12-22-24(15(20)2)19-9-5-16(11-21)6-10-19/h5-6,9-10,12,14,17-18,23,25H,3-4,7-8,13H2,1-2H3
InChIKeyJVUGNDIGDJZANC-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.25
Rot. Bonds5

About 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile

4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile (PubChem CID 110011078) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
PubChem CID110011078
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
SMILESCc1c(C(C)NC2CCC(CO)CC2)cnn1-c1ccc(C#N)cc1
InChIInChI=1S/C20H26N4O/c1-14(23-18-7-3-17(13-25)4-8-18)20-12-22-24(15(20)2)19-9-5-16(11-21)6-10-19/h5-6,9-10,12,14,17-18,23,25H,3-4,7-8,13H2,1-2H3
InChIKeyJVUGNDIGDJZANC-UHFFFAOYSA-N
XLogP3.25
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile with MolForge

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Related Compounds

4-[4-[(1S)-1-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 129446448
4-[4-[1-(2-hydroxypropylamino)ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 110010060
4-[4-[1-[(4-hydroxy-1-methylsulfanylbutan-2-yl)amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 110010804
4-[4-[(1R)-1-aminoethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 93270263
4-[4-[1-(4-cyclopropyl-2,5-dioxoimidazolidin-1-yl)ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 102563152
N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine
CID 45178896
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-4-propylcyclohexan-1-amine
CID 43435522
[4-[1-[2-(dimethylamino)phenyl]ethylamino]cyclohexyl]methanol
CID 84594317
[4-[[(1S)-1-[2-(dimethylamino)phenyl]ethyl]amino]cyclohexyl]methanol
CID 98567640
1-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]-N-methylethanamine
CID 107958317
N-[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]cyclopentanamine
CID 25450844
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]azepan-4-amine
CID 103981520

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile (CID 110011078) is 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile is Cc1c(C(C)NC2CCC(CO)CC2)cnn1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile?
The InChIKey is JVUGNDIGDJZANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-14(23-18-7-3-17(13-25)4-8-18)20-12-22-24(15(20)2)19-9-5-16(11-21)6-10-19/h5-6,9-10,12,14,17-18,23,25H,3-4,7-8,13H2,1-2H3.
What are the key properties of 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile?
4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile has a molecular weight of 338.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[[4-(hydroxymethyl)cyclohexyl]amino]ethyl]-5-methylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 110011078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).