(3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone

C26H28N2O — CID 138971323

IUPAC(3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone
SMILESCc1cc(C)n(C(=O)[C@H]2C[C@]3(CCCc4ccccc43)[C@]2(C)c2ccccc2)n1
InChIInChI=1S/C26H28N2O/c1-18-16-19(2)28(27-18)24(29)23-17-26(25(23,3)21-12-5-4-6-13-21)15-9-11-20-10-7-8-14-22(20)26/h4-8,10,12-14,16,23H,9,11,15,17H2,1-3H3/t23-,25-,26+/m1/s1
InChIKeyOLDGVPMZTGUXBO-ARMFNRFLSA-N
MW384.52 g/mol
LogP5.39
Rot. Bonds2

About (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone

(3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone (PubChem CID 138971323) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone
PubChem CID138971323
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name(3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone
SMILESCc1cc(C)n(C(=O)[C@H]2C[C@]3(CCCc4ccccc43)[C@]2(C)c2ccccc2)n1
InChIInChI=1S/C26H28N2O/c1-18-16-19(2)28(27-18)24(29)23-17-26(25(23,3)21-12-5-4-6-13-21)15-9-11-20-10-7-8-14-22(20)26/h4-8,10,12-14,16,23H,9,11,15,17H2,1-3H3/t23-,25-,26+/m1/s1
InChIKeyOLDGVPMZTGUXBO-ARMFNRFLSA-N
XLogP5.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone?
The IUPAC name of (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone (CID 138971323) is (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone.
What is the SMILES notation for (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone?
The canonical SMILES for (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone is Cc1cc(C)n(C(=O)[C@H]2C[C@]3(CCCc4ccccc43)[C@]2(C)c2ccccc2)n1.
What is the InChIKey of (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone?
The InChIKey is OLDGVPMZTGUXBO-ARMFNRFLSA-N. The full InChI is InChI=1S/C26H28N2O/c1-18-16-19(2)28(27-18)24(29)23-17-26(25(23,3)21-12-5-4-6-13-21)15-9-11-20-10-7-8-14-22(20)26/h4-8,10,12-14,16,23H,9,11,15,17H2,1-3H3/t23-,25-,26+/m1/s1.
What are the key properties of (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone?
(3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone has a molecular weight of 384.52 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpyrazol-1-yl)-[(1'S,2'S,4S)-2'-methyl-2'-phenylspiro[2,3-dihydro-1H-naphthalene-4,3'-cyclobutane]-1'-yl]methanone is sourced from PubChem (CID 138971323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).