3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile

C15H14N6 — CID 118482125

IUPAC3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cn(Cc2ccc(Cn3cccn3)cc2)nc1N
InChIInChI=1S/C15H14N6/c16-8-14-11-21(19-15(14)17)10-13-4-2-12(3-5-13)9-20-7-1-6-18-20/h1-7,11H,9-10H2,(H2,17,19)
InChIKeyXPXXAUUQTQKDHM-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.63
Rot. Bonds4

About 3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile

3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile (PubChem CID 118482125) has the molecular formula C15H14N6 and a molecular weight of 278.32 g/mol. Its IUPAC name is 3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile
PubChem CID118482125
Molecular FormulaC15H14N6
Molecular Weight278.32 g/mol
Exact Mass278.13
IUPAC Name3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile
SMILESN#Cc1cn(Cc2ccc(Cn3cccn3)cc2)nc1N
InChIInChI=1S/C15H14N6/c16-8-14-11-21(19-15(14)17)10-13-4-2-12(3-5-13)9-20-7-1-6-18-20/h1-7,11H,9-10H2,(H2,17,19)
InChIKeyXPXXAUUQTQKDHM-UHFFFAOYSA-N
XLogP1.63
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile (CID 118482125) is 3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile is N#Cc1cn(Cc2ccc(Cn3cccn3)cc2)nc1N.
What is the InChIKey of 3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile?
The InChIKey is XPXXAUUQTQKDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6/c16-8-14-11-21(19-15(14)17)10-13-4-2-12(3-5-13)9-20-7-1-6-18-20/h1-7,11H,9-10H2,(H2,17,19).
What are the key properties of 3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile?
3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile has a molecular weight of 278.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 118482125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).