3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile

C22H22FN5O — CID 141408765

IUPAC3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile
SMILESCc1ccc(Oc2ccc(-c3cc(N)n(C4CCCN(C#N)C4)n3)cc2)c(F)c1
InChIInChI=1S/C22H22FN5O/c1-15-4-9-21(19(23)11-15)29-18-7-5-16(6-8-18)20-12-22(25)28(26-20)17-3-2-10-27(13-17)14-24/h4-9,11-12,17H,2-3,10,13,25H2,1H3
InChIKeyKFAKOSLSPTVZSU-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.49
Rot. Bonds4

About 3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile

3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile (PubChem CID 141408765) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile
PubChem CID141408765
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile
SMILESCc1ccc(Oc2ccc(-c3cc(N)n(C4CCCN(C#N)C4)n3)cc2)c(F)c1
InChIInChI=1S/C22H22FN5O/c1-15-4-9-21(19(23)11-15)29-18-7-5-16(6-8-18)20-12-22(25)28(26-20)17-3-2-10-27(13-17)14-24/h4-9,11-12,17H,2-3,10,13,25H2,1H3
InChIKeyKFAKOSLSPTVZSU-UHFFFAOYSA-N
XLogP4.49
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile?
The IUPAC name of 3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile (CID 141408765) is 3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile.
What is the SMILES notation for 3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile?
The canonical SMILES for 3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile is Cc1ccc(Oc2ccc(-c3cc(N)n(C4CCCN(C#N)C4)n3)cc2)c(F)c1.
What is the InChIKey of 3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile?
The InChIKey is KFAKOSLSPTVZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-15-4-9-21(19(23)11-15)29-18-7-5-16(6-8-18)20-12-22(25)28(26-20)17-3-2-10-27(13-17)14-24/h4-9,11-12,17H,2-3,10,13,25H2,1H3.
What are the key properties of 3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile?
3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile has a molecular weight of 391.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 141408765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).