N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide

C23H25N3O2 — CID 1017891

IUPACN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1
InChIInChI=1S/C23H25N3O2/c1-16-7-5-6-8-20(16)15-26-18(3)23(17(2)25-26)24-22(27)14-11-19-9-12-21(28-4)13-10-19/h5-14H,15H2,1-4H3,(H,24,27)
InChIKeyGGXSPHDVRUECHW-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.52
Rot. Bonds6

About N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide

N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 1017891) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID1017891
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC NameN-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1
InChIInChI=1S/C23H25N3O2/c1-16-7-5-6-8-20(16)15-26-18(3)23(17(2)25-26)24-22(27)14-11-19-9-12-21(28-4)13-10-19/h5-14H,15H2,1-4H3,(H,24,27)
InChIKeyGGXSPHDVRUECHW-UHFFFAOYSA-N
XLogP4.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19337875
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19347005
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19407877
(E)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 19335694
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 15988695
(E)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19409543
(E)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylprop-2-enamide
CID 35278647
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068
(Z)-3-[4-(difluoromethoxy)phenyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19338014
(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19401977
(E)-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19401969

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 1017891) is N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is GGXSPHDVRUECHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16-7-5-6-8-20(16)15-26-18(3)23(17(2)25-26)24-22(27)14-11-19-9-12-21(28-4)13-10-19/h5-14H,15H2,1-4H3,(H,24,27).
What are the key properties of N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 375.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1017891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).