propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H28N4O5 — CID 3259855

IUPACpropan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1OC
InChIInChI=1S/C26H28N4O5/c1-15(2)35-25(31)22-16(3)27-26(32)28-24(22)19-14-30(18-9-7-6-8-10-18)29-23(19)17-11-12-20(33-4)21(13-17)34-5/h6-15,24H,1-5H3,(H2,27,28,32)
InChIKeyPCMBMGRDDFCUHN-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.14
Rot. Bonds7

About propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3259855) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3259855
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Namepropan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1OC
InChIInChI=1S/C26H28N4O5/c1-15(2)35-25(31)22-16(3)27-26(32)28-24(22)19-14-30(18-9-7-6-8-10-18)29-23(19)17-11-12-20(33-4)21(13-17)34-5/h6-15,24H,1-5H3,(H2,27,28,32)
InChIKeyPCMBMGRDDFCUHN-UHFFFAOYSA-N
XLogP4.14
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882240
[2-(methylamino)-2-oxoethyl] (E)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2113144
3-(3,4-dimethoxyphenyl)-N-(morpholine-4-carbothioyl)-1-phenylpyrazole-4-carboxamide
CID 2333914
ethyl 4-({[3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 2360935
1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2489963
methyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3297926
methyl 6-methyl-4-[3-(3-methyl-4-propoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3617980
ethyl 6-methyl-2-oxo-4-{1-phenyl-3-[4-(propan-2-yloxy)phenyl]-1H-pyrazol-4-yl}-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 5162855
Tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 16023673
Tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 16024235
N-[[1-[(3,4-dimethoxyphenyl)methyl]triazol-4-yl]methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 134137151
methyl 4-[3-(3-bromo-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2917795

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3259855) is propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1OC.
What is the InChIKey of propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PCMBMGRDDFCUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-15(2)35-25(31)22-16(3)27-26(32)28-24(22)19-14-30(18-9-7-6-8-10-18)29-23(19)17-11-12-20(33-4)21(13-17)34-5/h6-15,24H,1-5H3,(H2,27,28,32).
What are the key properties of propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3259855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).