dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C32H37N3O5 — CID 4556579

IUPACdipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C32H37N3O5/c1-8-38-25-16-14-23(15-17-25)30-26(18-35(34-30)24-12-10-9-11-13-24)29-27(31(36)39-19(2)3)21(6)33-22(7)28(29)32(37)40-20(4)5/h9-20,29,33H,8H2,1-7H3
InChIKeyMGNRIIDTMKJHCZ-UHFFFAOYSA-N
MW543.66 g/mol
LogP6.08
Rot. Bonds9

About dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4556579) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4556579
Molecular FormulaC32H37N3O5
Molecular Weight543.66 g/mol
Exact Mass543.27
IUPAC Namedipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C32H37N3O5/c1-8-38-25-16-14-23(15-17-25)30-26(18-35(34-30)24-12-10-9-11-13-24)29-27(31(36)39-19(2)3)21(6)33-22(7)28(29)32(37)40-20(4)5/h9-20,29,33H,8H2,1-7H3
InChIKeyMGNRIIDTMKJHCZ-UHFFFAOYSA-N
XLogP6.08
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3298814
dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4178103
propan-2-yl (4S)-4-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41032456
bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 3651532
propan-2-yl 6-methyl-2-oxo-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917472
bis(2-methoxyethyl) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4319332
dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 5224023
propan-2-yl (4R)-4-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774022
propan-2-yl (4S)-4-[3-(4-ethoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40774023
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988360
diethyl 4-[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 5001123
bis(2-methoxyethyl) 4-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3302653

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 4556579) is dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)C)cc1.
What is the InChIKey of dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is MGNRIIDTMKJHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-8-38-25-16-14-23(15-17-25)30-26(18-35(34-30)24-12-10-9-11-13-24)29-27(31(36)39-19(2)3)21(6)33-22(7)28(29)32(37)40-20(4)5/h9-20,29,33H,8H2,1-7H3.
What are the key properties of dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 543.66 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4556579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).