(Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile

C10H13N3O — CID 15255564

IUPAC(Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile
SMILESCCC(C)(O)/C(=C/C#N)n1cccn1
InChIInChI=1S/C10H13N3O/c1-3-10(2,14)9(5-6-11)13-8-4-7-12-13/h4-5,7-8,14H,3H2,1-2H3/b9-5-
InChIKeyYAMYTPHBGGJVPN-UITAMQMPSA-N
MW191.23 g/mol
LogP1.41
Rot. Bonds3

About (Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile

(Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile (PubChem CID 15255564) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile
PubChem CID15255564
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name(Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile
SMILESCCC(C)(O)/C(=C/C#N)n1cccn1
InChIInChI=1S/C10H13N3O/c1-3-10(2,14)9(5-6-11)13-8-4-7-12-13/h4-5,7-8,14H,3H2,1-2H3/b9-5-
InChIKeyYAMYTPHBGGJVPN-UITAMQMPSA-N
XLogP1.41
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile?
The IUPAC name of (Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile (CID 15255564) is (Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile.
What is the SMILES notation for (Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile?
The canonical SMILES for (Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile is CCC(C)(O)/C(=C/C#N)n1cccn1.
What is the InChIKey of (Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile?
The InChIKey is YAMYTPHBGGJVPN-UITAMQMPSA-N. The full InChI is InChI=1S/C10H13N3O/c1-3-10(2,14)9(5-6-11)13-8-4-7-12-13/h4-5,7-8,14H,3H2,1-2H3/b9-5-.
What are the key properties of (Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile?
(Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-methyl-3-pyrazol-1-ylhex-2-enenitrile is sourced from PubChem (CID 15255564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).