5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile

C18H18N4 — CID 24747154

IUPAC5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N
InChIInChI=1S/C18H18N4/c1-12(2)22-18(20)16(11-19)17(21-22)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,10,20H2,1-2H3
InChIKeyYKMWDVAUYOVPIK-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.66
Rot. Bonds3

About 5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile

5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 24747154) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile
PubChem CID24747154
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N
InChIInChI=1S/C18H18N4/c1-12(2)22-18(20)16(11-19)17(21-22)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,10,20H2,1-2H3
InChIKeyYKMWDVAUYOVPIK-UHFFFAOYSA-N
XLogP3.66
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile (CID 24747154) is 5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile is CC(C)n1nc(Cc2cccc3ccccc23)c(C#N)c1N.
What is the InChIKey of 5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is YKMWDVAUYOVPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4/c1-12(2)22-18(20)16(11-19)17(21-22)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12H,10,20H2,1-2H3.
What are the key properties of 5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile?
5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(naphthalen-1-ylmethyl)-1-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 24747154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).