3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide

C29H30N4O3 — CID 55529382

IUPAC3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1OC
InChIInChI=1S/C29H30N4O3/c1-32(17-15-22-11-13-26(35-2)27(18-22)36-3)28(34)14-12-25-21-33(20-23-8-5-4-6-9-23)31-29(25)24-10-7-16-30-19-24/h4-14,16,18-19,21H,15,17,20H2,1-3H3
InChIKeyYPONBHSIIKGTJN-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.72
Rot. Bonds10

About 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide

3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide (PubChem CID 55529382) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
PubChem CID55529382
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(CCN(C)C(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1OC
InChIInChI=1S/C29H30N4O3/c1-32(17-15-22-11-13-26(35-2)27(18-22)36-3)28(34)14-12-25-21-33(20-23-8-5-4-6-9-23)31-29(25)24-10-7-16-30-19-24/h4-14,16,18-19,21H,15,17,20H2,1-3H3
InChIKeyYPONBHSIIKGTJN-UHFFFAOYSA-N
XLogP4.72
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 7806830
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]prop-2-enamide
CID 134013121
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7947167
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2R)-1-methoxypropan-2-yl]prop-2-enamide
CID 52892746
(E)-3-(2-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide
CID 9468467
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(2-methoxy-4-pyridinyl)methyl]prop-2-enamide
CID 55531614
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967109
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680908
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78838719
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
CID 76867642
(E)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-N-methyl-3-pyridin-3-ylprop-2-enamide
CID 20701398

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
The IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide (CID 55529382) is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide.
What is the SMILES notation for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
The canonical SMILES for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide is COc1ccc(CCN(C)C(=O)C=Cc2cn(Cc3ccccc3)nc2-c2cccnc2)cc1OC.
What is the InChIKey of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
The InChIKey is YPONBHSIIKGTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-32(17-15-22-11-13-26(35-2)27(18-22)36-3)28(34)14-12-25-21-33(20-23-8-5-4-6-9-23)31-29(25)24-10-7-16-30-19-24/h4-14,16,18-19,21H,15,17,20H2,1-3H3.
What are the key properties of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide?
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide has a molecular weight of 482.58 g/mol, XLogP of 4.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 55529382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).