(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C29H24N4O3 — CID 43033335

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C29H24N4O3/c1-20-8-10-22(11-9-20)29-23(18-33(31-29)25-6-4-3-5-7-25)12-13-28(35)36-19-24-17-27(34)32-15-14-21(2)16-26(32)30-24/h3-18H,19H2,1-2H3/b13-12+
InChIKeyCSQHBUTWEUTHAZ-OUKQBFOZSA-N
MW476.54 g/mol
LogP4.92
Rot. Bonds6

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 43033335) has the molecular formula C29H24N4O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID43033335
Molecular FormulaC29H24N4O3
Molecular Weight476.54 g/mol
Exact Mass476.18
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1
InChIInChI=1S/C29H24N4O3/c1-20-8-10-22(11-9-20)29-23(18-33(31-29)25-6-4-3-5-7-25)12-13-28(35)36-19-24-17-27(34)32-15-14-21(2)16-26(32)30-24/h3-18H,19H2,1-2H3/b13-12+
InChIKeyCSQHBUTWEUTHAZ-OUKQBFOZSA-N
XLogP4.92
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92967343
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596665
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 5137670
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4842003
2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083
[2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5085463
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596666
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 43033335) is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2cc(=O)n3ccc(C)cc3n2)cc1.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is CSQHBUTWEUTHAZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H24N4O3/c1-20-8-10-22(11-9-20)29-23(18-33(31-29)25-6-4-3-5-7-25)12-13-28(35)36-19-24-17-27(34)32-15-14-21(2)16-26(32)30-24/h3-18H,19H2,1-2H3/b13-12+.
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 476.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 43033335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).