(E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile

C8H10N4 — CID 45122477

IUPAC(E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile
SMILESCc1n[nH]c(C)c1/C(N)=C\C#N
InChIInChI=1S/C8H10N4/c1-5-8(6(2)12-11-5)7(10)3-4-9/h3H,10H2,1-2H3,(H,11,12)/b7-3+
InChIKeyGUDKRWRLCNCIAN-XVNBXDOJSA-N
MW162.20 g/mol
LogP0.85
Rot. Bonds1

About (E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile

(E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile (PubChem CID 45122477) has the molecular formula C8H10N4 and a molecular weight of 162.20 g/mol. Its IUPAC name is (E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile
PubChem CID45122477
Molecular FormulaC8H10N4
Molecular Weight162.20 g/mol
Exact Mass162.09
IUPAC Name(E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile
SMILESCc1n[nH]c(C)c1/C(N)=C\C#N
InChIInChI=1S/C8H10N4/c1-5-8(6(2)12-11-5)7(10)3-4-9/h3H,10H2,1-2H3,(H,11,12)/b7-3+
InChIKeyGUDKRWRLCNCIAN-XVNBXDOJSA-N
XLogP0.85
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.20
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile (CID 45122477) is (E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile is Cc1n[nH]c(C)c1/C(N)=C\C#N.
What is the InChIKey of (E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The InChIKey is GUDKRWRLCNCIAN-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H10N4/c1-5-8(6(2)12-11-5)7(10)3-4-9/h3H,10H2,1-2H3,(H,11,12)/b7-3+.
What are the key properties of (E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile?
(E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile has a molecular weight of 162.20 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(3,5-dimethyl-1H-pyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 45122477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).