5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile

C20H19FN4O — CID 137356360

IUPAC5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile
SMILESCC(c1ccc(F)cc1)n1nc(COCc2ccccc2)c(C#N)c1N
InChIInChI=1S/C20H19FN4O/c1-14(16-7-9-17(21)10-8-16)25-20(23)18(11-22)19(24-25)13-26-12-15-5-3-2-4-6-15/h2-10,14H,12-13,23H2,1H3
InChIKeyPNIQOLGLRGVBBN-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.80
Rot. Bonds6

About 5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile

5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile (PubChem CID 137356360) has the molecular formula C20H19FN4O and a molecular weight of 350.40 g/mol. Its IUPAC name is 5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile
PubChem CID137356360
Molecular FormulaC20H19FN4O
Molecular Weight350.40 g/mol
Exact Mass350.15
IUPAC Name5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile
SMILESCC(c1ccc(F)cc1)n1nc(COCc2ccccc2)c(C#N)c1N
InChIInChI=1S/C20H19FN4O/c1-14(16-7-9-17(21)10-8-16)25-20(23)18(11-22)19(24-25)13-26-12-15-5-3-2-4-6-15/h2-10,14H,12-13,23H2,1H3
InChIKeyPNIQOLGLRGVBBN-UHFFFAOYSA-N
XLogP3.80
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US10174037, Example 42
CID 124109025
5-Amino-3-(4-fluorophenyl)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carbonitrile
CID 121305829
5-Amino-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile
CID 124109008
5-Amino-3-(phenylmethoxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109213
4-Ethyl-3-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-5-amine
CID 134439957
4-Ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazol-3-amine
CID 134440660
5-Amino-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 134497605
5-Amino-1-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 134497640
5-Amino-3-(phenylmethoxymethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonitrile
CID 134538850
5-Amino-1-[1-(3-fluoro-4-methylphenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 134554382
5-Amino-1-[(3-fluoro-4-methylphenyl)-(1-methylcyclopropyl)methyl]-3-(phenylmethoxymethyl)pyrazole-4-carboxamide
CID 134554386
12-cyano-21-fluoro-N',11,18-trimethyl-14-methylidene-17-oxa-2,3,8,10,11,15-hexazatetracyclo[17.4.0.02,7.09,13]tricosa-1(19),3,5,9,12,15,20,22-octaene-16-carboximidamide
CID 137152873

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile (CID 137356360) is 5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile is CC(c1ccc(F)cc1)n1nc(COCc2ccccc2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile?
The InChIKey is PNIQOLGLRGVBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O/c1-14(16-7-9-17(21)10-8-16)25-20(23)18(11-22)19(24-25)13-26-12-15-5-3-2-4-6-15/h2-10,14H,12-13,23H2,1H3.
What are the key properties of 5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile?
5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile has a molecular weight of 350.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-(4-fluorophenyl)ethyl]-3-(phenylmethoxymethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 137356360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).