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

C15H16N4O3 — CID 6903761

IUPAC3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1OC
InChIInChI=1S/C15H16N4O3/c1-21-13-5-4-11(8-14(13)22-2)15-12(9-17-20)10-19(18-15)7-3-6-16/h4-5,8-10,20H,3,7H2,1-2H3/b17-9+
InChIKeyTZOPPNXKOOXDIO-RQZCQDPDSA-N
MW300.32 g/mol
LogP2.29
Rot. Bonds6

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

3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile (PubChem CID 6903761) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile
PubChem CID6903761
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile
SMILESCOc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1OC
InChIInChI=1S/C15H16N4O3/c1-21-13-5-4-11(8-14(13)22-2)15-12(9-17-20)10-19(18-15)7-3-6-16/h4-5,8-10,20H,3,7H2,1-2H3/b17-9+
InChIKeyTZOPPNXKOOXDIO-RQZCQDPDSA-N
XLogP2.29
TPSA92.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

[1-benzyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanol
CID 2496576
Tubulin inhibitor 1
CID 137319628
3-Methoxy-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
CID 138471340
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6898261
4-(4-Methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)pyrazole
CID 141435674
4-(4-Methoxyphenyl)-1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazole
CID 141435684
4-(3-Fluoro-4-methoxyphenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)pyrazole
CID 145985149
4-(3-Fluoro-4-methoxyphenyl)-1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazole
CID 145989793
4-(4-Ethoxyphenyl)-1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazole
CID 145990139
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 977088
3-(1,3-benzodioxol-5-yl)-1-(2-methylbenzyl)-1H-pyrazole
CID 1481697

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile (CID 6903761) is 3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile is COc1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1OC.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
The InChIKey is TZOPPNXKOOXDIO-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-21-13-5-4-11(8-14(13)22-2)15-12(9-17-20)10-19(18-15)7-3-6-16/h4-5,8-10,20H,3,7H2,1-2H3/b17-9+.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile?
3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile has a molecular weight of 300.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-4-[(E)-hydroxyiminomethyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 6903761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).