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

C37H38FN3O5 — CID 3298814

IUPACdipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-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(OCc3ccc(F)cc3)cc2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C37H38FN3O5/c1-22(2)45-36(42)32-24(5)39-25(6)33(37(43)46-23(3)4)34(32)31-20-41(29-10-8-7-9-11-29)40-35(31)27-14-18-30(19-15-27)44-21-26-12-16-28(38)17-13-26/h7-20,22-23,34,39H,21H2,1-6H3
InChIKeyZQVUIDXCMURUJL-UHFFFAOYSA-N
MW623.73 g/mol
LogP7.40
Rot. Bonds10

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

dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3298814) has the molecular formula C37H38FN3O5 and a molecular weight of 623.73 g/mol. Its IUPAC name is dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3298814
Molecular FormulaC37H38FN3O5
Molecular Weight623.73 g/mol
Exact Mass623.28
IUPAC Namedipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-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(OCc3ccc(F)cc3)cc2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C37H38FN3O5/c1-22(2)45-36(42)32-24(5)39-25(6)33(37(43)46-23(3)4)34(32)31-20-41(29-10-8-7-9-11-29)40-35(31)27-14-18-30(19-15-27)44-21-26-12-16-28(38)17-13-26/h7-20,22-23,34,39H,21H2,1-6H3
InChIKeyZQVUIDXCMURUJL-UHFFFAOYSA-N
XLogP7.40
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 57.40
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
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
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 988360
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
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(prop-2-enyl) 2,6-dimethyl-4-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 3651532
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
dibenzyl 2,6-dimethyl-4-[1-phenyl-3-(4-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 45042889
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

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 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) is dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-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-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-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(OCc3ccc(F)cc3)cc2)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZQVUIDXCMURUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN3O5/c1-22(2)45-36(42)32-24(5)39-25(6)33(37(43)46-23(3)4)34(32)31-20-41(29-10-8-7-9-11-29)40-35(31)27-14-18-30(19-15-27)44-21-26-12-16-28(38)17-13-26/h7-20,22-23,34,39H,21H2,1-6H3.
What are the key properties of dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dipropan-2-yl 4-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 623.73 g/mol, XLogP of 7.40, 10 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-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3298814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).