3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile

C21H19N3O2 — CID 126810028

IUPAC3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Cn2nc(C)c(C=C(C#N)C(=O)c3ccoc3)c2C)cc1
InChIInChI=1S/C21H19N3O2/c1-14-4-6-17(7-5-14)12-24-16(3)20(15(2)23-24)10-19(11-22)21(25)18-8-9-26-13-18/h4-10,13H,12H2,1-3H3
InChIKeyOSYLPEIPMHFRAW-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.24
Rot. Bonds5

About 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile (PubChem CID 126810028) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile
PubChem CID126810028
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile
SMILESCc1ccc(Cn2nc(C)c(C=C(C#N)C(=O)c3ccoc3)c2C)cc1
InChIInChI=1S/C21H19N3O2/c1-14-4-6-17(7-5-14)12-24-16(3)20(15(2)23-24)10-19(11-22)21(25)18-8-9-26-13-18/h4-10,13H,12H2,1-3H3
InChIKeyOSYLPEIPMHFRAW-UHFFFAOYSA-N
XLogP4.24
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 8866457
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 8864981
4-[[(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyanoprop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 27105378
N-cyclopentyl-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 4780842
2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]propanamide
CID 134045724
(4-cyano-2-fluorophenyl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16580227
(E)-N-butyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 40674443
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 16572874
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide
CID 26274134
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 76856822
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 30511164

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile (CID 126810028) is 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile is Cc1ccc(Cn2nc(C)c(C=C(C#N)C(=O)c3ccoc3)c2C)cc1.
What is the InChIKey of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile?
The InChIKey is OSYLPEIPMHFRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-14-4-6-17(7-5-14)12-24-16(3)20(15(2)23-24)10-19(11-22)21(25)18-8-9-26-13-18/h4-10,13H,12H2,1-3H3.
What are the key properties of 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile?
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile has a molecular weight of 345.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-(furan-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126810028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).