(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide

C21H21N5O4 — CID 167997407

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide
SMILESC=C1C(=O)N=C(n2nc(C)cc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)N=C1C
InChIInChI=1S/C21H21N5O4/c1-12-10-18(26(25-12)21-22-14(3)13(2)20(28)24-21)23-19(27)9-7-15-6-8-16(29-4)17(11-15)30-5/h6-11H,2H2,1,3-5H3,(H,23,27)/b9-7+
InChIKeyVHIABVAAAROAGT-VQHVLOKHSA-N
MW407.43 g/mol
LogP2.62
Rot. Bonds5

About (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide (PubChem CID 167997407) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide
PubChem CID167997407
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide
SMILESC=C1C(=O)N=C(n2nc(C)cc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)N=C1C
InChIInChI=1S/C21H21N5O4/c1-12-10-18(26(25-12)21-22-14(3)13(2)20(28)24-21)23-19(27)9-7-15-6-8-16(29-4)17(11-15)30-5/h6-11H,2H2,1,3-5H3,(H,23,27)/b9-7+
InChIKeyVHIABVAAAROAGT-VQHVLOKHSA-N
XLogP2.62
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrazol-3-yl]prop-2-enamide
CID 25281736
[2-methoxy-4-[(E)-3-[(5-methyl-2-quinolin-2-ylpyrazol-3-yl)amino]-3-oxoprop-1-enyl]phenyl] acetate
CID 108768795
(Z)-3-(3,4-dimethoxyphenyl)-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]prop-2-enamide
CID 136604489
(Z)-N-[2-[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 136604032
(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55377766
(E)-N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 55480637
(E)-N-[2-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 41242121
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]prop-2-enamide
CID 55519065
(E)-3-(3,4-dimethoxyphenyl)-N-(4-methyl-2-pyridinyl)prop-2-enamide
CID 6281110
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55519161
(Z)-3-(3,4-dimethoxyphenyl)-N-pyridin-4-ylprop-2-enamide
CID 2306389
N-[(2-chlorophenyl)methyl]-N'-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]oxamide
CID 73339957

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide (CID 167997407) is (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide is C=C1C(=O)N=C(n2nc(C)cc2NC(=O)/C=C/c2ccc(OC)c(OC)c2)N=C1C.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide?
The InChIKey is VHIABVAAAROAGT-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-12-10-18(26(25-12)21-22-14(3)13(2)20(28)24-21)23-19(27)9-7-15-6-8-16(29-4)17(11-15)30-5/h6-11H,2H2,1,3-5H3,(H,23,27)/b9-7+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide has a molecular weight of 407.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[5-methyl-2-(4-methyl-5-methylidene-6-oxopyrimidin-2-yl)pyrazol-3-yl]prop-2-enamide is sourced from PubChem (CID 167997407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).