ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H28N4O4 — CID 5162855

IUPACethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H28N4O4/c1-5-33-25(31)22-17(4)27-26(32)28-24(22)21-15-30(19-9-7-6-8-10-19)29-23(21)18-11-13-20(14-12-18)34-16(2)3/h6-16,24H,5H2,1-4H3,(H2,27,28,32)
InChIKeyMZAKDEPVUYZZLI-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.52
Rot. Bonds7

About ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 5162855) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID5162855
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Nameethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H28N4O4/c1-5-33-25(31)22-17(4)27-26(32)28-24(22)21-15-30(19-9-7-6-8-10-19)29-23(21)18-11-13-20(14-12-18)34-16(2)3/h6-16,24H,5H2,1-4H3,(H2,27,28,32)
InChIKeyMZAKDEPVUYZZLI-UHFFFAOYSA-N
XLogP4.52
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
N-(2-(4-Ethoxybenzamido)ethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 46884873
1-(3-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884949
5-[[3-(4-Butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432945
5-[[3-(4-Butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 145978845
methyl 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 740223
N-[[2-(diethylamino)ethylamino]-sulfanylidenemethyl]-3-(4-methoxyphenyl)-1-phenyl-4-pyrazolecarboxamide
CID 2323138
ethyl 4-({[3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 2360935
(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2475487
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
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-1-phenylpyrazole-4-carboxamide
CID 24250013

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 5162855) is ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MZAKDEPVUYZZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-5-33-25(31)22-17(4)27-26(32)28-24(22)21-15-30(19-9-7-6-8-10-19)29-23(21)18-11-13-20(14-12-18)34-16(2)3/h6-16,24H,5H2,1-4H3,(H2,27,28,32).
What are the key properties of ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-2-oxo-4-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 5162855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).