(1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]

C27H31N3O — CID 71579115

IUPAC(1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
SMILESCc1ccc(C2CC(C3=NOC4(C3)[C@H]3CC[C@H](C3)C4(C)C)=NN2c2ccccc2)cc1
InChIInChI=1S/C27H31N3O/c1-18-9-11-19(12-10-18)25-16-23(28-30(25)22-7-5-4-6-8-22)24-17-27(31-29-24)21-14-13-20(15-21)26(27,2)3/h4-12,20-21,25H,13-17H2,1-3H3/t20-,21+,25?,27?/m1/s1
InChIKeyCEHRSNJCZREYSH-ZNNWATIJSA-N
MW413.57 g/mol
LogP6.27
Rot. Bonds3

About (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]

(1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (PubChem CID 71579115) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
PubChem CID71579115
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name(1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
SMILESCc1ccc(C2CC(C3=NOC4(C3)[C@H]3CC[C@H](C3)C4(C)C)=NN2c2ccccc2)cc1
InChIInChI=1S/C27H31N3O/c1-18-9-11-19(12-10-18)25-16-23(28-30(25)22-7-5-4-6-8-22)24-17-27(31-29-24)21-14-13-20(15-21)26(27,2)3/h4-12,20-21,25H,13-17H2,1-3H3/t20-,21+,25?,27?/m1/s1
InChIKeyCEHRSNJCZREYSH-ZNNWATIJSA-N
XLogP6.27
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The IUPAC name of (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] (CID 71579115) is (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane].
What is the SMILES notation for (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The canonical SMILES for (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is Cc1ccc(C2CC(C3=NOC4(C3)[C@H]3CC[C@H](C3)C4(C)C)=NN2c2ccccc2)cc1.
What is the InChIKey of (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
The InChIKey is CEHRSNJCZREYSH-ZNNWATIJSA-N. The full InChI is InChI=1S/C27H31N3O/c1-18-9-11-19(12-10-18)25-16-23(28-30(25)22-7-5-4-6-8-22)24-17-27(31-29-24)21-14-13-20(15-21)26(27,2)3/h4-12,20-21,25H,13-17H2,1-3H3/t20-,21+,25?,27?/m1/s1.
What are the key properties of (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]?
(1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] has a molecular weight of 413.57 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'S)-2',2'-dimethyl-3-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]spiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 71579115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).