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

C30H32ClN3O4 — CID 3678202

IUPACdipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C30H32ClN3O4/c1-17(2)37-29(35)25-19(5)32-20(6)26(30(36)38-18(3)4)27(25)24-16-34(23-10-8-7-9-11-23)33-28(24)21-12-14-22(31)15-13-21/h7-18,27,32H,1-6H3
InChIKeyBWYDZWGFDTXUKG-UHFFFAOYSA-N
MW534.06 g/mol
LogP6.33
Rot. Bonds7

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

dipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3678202) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is dipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3678202
Molecular FormulaC30H32ClN3O4
Molecular Weight534.06 g/mol
Exact Mass533.21
IUPAC Namedipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C30H32ClN3O4/c1-17(2)37-29(35)25-19(5)32-20(6)26(30(36)38-18(3)4)27(25)24-16-34(23-10-8-7-9-11-23)33-28(24)21-12-14-22(31)15-13-21/h7-18,27,32H,1-6H3
InChIKeyBWYDZWGFDTXUKG-UHFFFAOYSA-N
XLogP6.33
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.06
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-YL]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2873275
ethyl 4-[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 4136345
methyl 4-[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 3380750
dibenzyl 4-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4985815
Bis(2-methoxyethyl) 2,6-dimethyl-4-(3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-YL)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 2873899
Diethyl 2,6-dimethyl-4-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 988410
Diethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988454
Dimethyl 2,6-dimethyl-4-[3-(4-nitrophenyl)-1-phenyl-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1523978
Diethyl 2,6-dimethyl-4-[3-(4-nitrophenyl)-1-phenyl-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 1523986
ethyl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2872915
methyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2910950
methyl 4-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3807737

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3678202) is dipropan-2-yl 4-[3-(4-chlorophenyl)-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-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of dipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BWYDZWGFDTXUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-17(2)37-29(35)25-19(5)32-20(6)26(30(36)38-18(3)4)27(25)24-16-34(23-10-8-7-9-11-23)33-28(24)21-12-14-22(31)15-13-21/h7-18,27,32H,1-6H3.
What are the key properties of dipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 534.06 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3678202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).