dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

C33H39N3O4S — CID 4178103

IUPACdipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCSc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C33H39N3O4S/c1-8-18-41-26-16-14-24(15-17-26)31-27(19-36(35-31)25-12-10-9-11-13-25)30-28(32(37)39-20(2)3)22(6)34-23(7)29(30)33(38)40-21(4)5/h9-17,19-21,30,34H,8,18H2,1-7H3
InChIKeyRBXALYVEIIVFDS-UHFFFAOYSA-N
MW573.76 g/mol
LogP7.18
Rot. Bonds10

About dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 4178103) has the molecular formula C33H39N3O4S and a molecular weight of 573.76 g/mol. Its IUPAC name is dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID4178103
Molecular FormulaC33H39N3O4S
Molecular Weight573.76 g/mol
Exact Mass573.27
IUPAC Namedipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCSc1ccc(-c2nn(-c3ccccc3)cc2C2C(C(=O)OC(C)C)=C(C)NC(C)=C2C(=O)OC(C)C)cc1
InChIInChI=1S/C33H39N3O4S/c1-8-18-41-26-16-14-24(15-17-26)31-27(19-36(35-31)25-12-10-9-11-13-25)30-28(32(37)39-20(2)3)22(6)34-23(7)29(30)33(38)40-21(4)5/h9-17,19-21,30,34H,8,18H2,1-7H3
InChIKeyRBXALYVEIIVFDS-UHFFFAOYSA-N
XLogP7.18
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

dipropan-2-yl 4-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4556579
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
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
dipropan-2-yl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 5224023
bis(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 3651532
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988360
dimethyl 2,6-dimethyl-4-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4159831
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) 2,6-dimethyl-4-[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4319332
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
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
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

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 4178103) is dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is CCCSc1ccc(-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 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RBXALYVEIIVFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4S/c1-8-18-41-26-16-14-24(15-17-26)31-27(19-36(35-31)25-12-10-9-11-13-25)30-28(32(37)39-20(2)3)22(6)34-23(7)29(30)33(38)40-21(4)5/h9-17,19-21,30,34H,8,18H2,1-7H3.
What are the key properties of dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate?
dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 573.76 g/mol, XLogP of 7.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2,6-dimethyl-4-[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 4178103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).