3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile

C14H14N4O2 — CID 6903764

IUPAC3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1
InChIInChI=1S/C14H14N4O2/c1-20-13-5-3-11(4-6-13)14-12(9-16-19)10-18(17-14)8-2-7-15/h3-6,9-10,19H,2,8H2,1H3/b16-9+
InChIKeyWXYTUIGXKWRZEZ-CXUHLZMHSA-N
MW270.29 g/mol
LogP2.28
Rot. Bonds5

About 3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile

3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile (PubChem CID 6903764) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
PubChem CID6903764
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1
InChIInChI=1S/C14H14N4O2/c1-20-13-5-3-11(4-6-13)14-12(9-16-19)10-18(17-14)8-2-7-15/h3-6,9-10,19H,2,8H2,1H3/b16-9+
InChIKeyWXYTUIGXKWRZEZ-CXUHLZMHSA-N
XLogP2.28
TPSA83.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile (CID 6903764) is 3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile is COc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1.
What is the InChIKey of 3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
The InChIKey is WXYTUIGXKWRZEZ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-20-13-5-3-11(4-6-13)14-12(9-16-19)10-18(17-14)8-2-7-15/h3-6,9-10,19H,2,8H2,1H3/b16-9+.
What are the key properties of 3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile?
3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile has a molecular weight of 270.29 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-hydroxyiminomethyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 6903764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).