4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile

C18H22FN5O — CID 151839007

IUPAC4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile
SMILESCc1c(CN)ccc(OCc2cnn(C3CCNCC3)c2C#N)c1F
InChIInChI=1S/C18H22FN5O/c1-12-13(8-20)2-3-17(18(12)19)25-11-14-10-23-24(16(14)9-21)15-4-6-22-7-5-15/h2-3,10,15,22H,4-8,11,20H2,1H3
InChIKeySGGMSYLIIKVMLD-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.16
Rot. Bonds5

About 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile

4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile (PubChem CID 151839007) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile
PubChem CID151839007
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile
SMILESCc1c(CN)ccc(OCc2cnn(C3CCNCC3)c2C#N)c1F
InChIInChI=1S/C18H22FN5O/c1-12-13(8-20)2-3-17(18(12)19)25-11-14-10-23-24(16(14)9-21)15-4-6-22-7-5-15/h2-3,10,15,22H,4-8,11,20H2,1H3
InChIKeySGGMSYLIIKVMLD-UHFFFAOYSA-N
XLogP2.16
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile?
The IUPAC name of 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile (CID 151839007) is 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile.
What is the SMILES notation for 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile?
The canonical SMILES for 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile is Cc1c(CN)ccc(OCc2cnn(C3CCNCC3)c2C#N)c1F.
What is the InChIKey of 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile?
The InChIKey is SGGMSYLIIKVMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-12-13(8-20)2-3-17(18(12)19)25-11-14-10-23-24(16(14)9-21)15-4-6-22-7-5-15/h2-3,10,15,22H,4-8,11,20H2,1H3.
What are the key properties of 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile?
4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile has a molecular weight of 343.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-2-fluoro-3-methylphenoxy]methyl]-1-piperidin-4-ylpyrazole-5-carbonitrile is sourced from PubChem (CID 151839007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).