3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile

C12H14N4 — CID 170282860

IUPAC3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile
SMILESCC1=CC(Cn2cc(C#N)c(N)n2)=CCC1
InChIInChI=1S/C12H14N4/c1-9-3-2-4-10(5-9)7-16-8-11(6-13)12(14)15-16/h4-5,8H,2-3,7H2,1H3,(H2,14,15)
InChIKeyPWQKQAWLPCOWIB-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.00
Rot. Bonds2

About 3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile

3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile (PubChem CID 170282860) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile
PubChem CID170282860
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile
SMILESCC1=CC(Cn2cc(C#N)c(N)n2)=CCC1
InChIInChI=1S/C12H14N4/c1-9-3-2-4-10(5-9)7-16-8-11(6-13)12(14)15-16/h4-5,8H,2-3,7H2,1H3,(H2,14,15)
InChIKeyPWQKQAWLPCOWIB-UHFFFAOYSA-N
XLogP2.00
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile (CID 170282860) is 3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile is CC1=CC(Cn2cc(C#N)c(N)n2)=CCC1.
What is the InChIKey of 3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile?
The InChIKey is PWQKQAWLPCOWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-9-3-2-4-10(5-9)7-16-8-11(6-13)12(14)15-16/h4-5,8H,2-3,7H2,1H3,(H2,14,15).
What are the key properties of 3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile?
3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(5-methylcyclohexa-1,5-dien-1-yl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 170282860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).