1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

C28H26N4OS — CID 25344209

IUPAC1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)nc(C)c1C
InChIInChI=1S/C28H26N4OS/c1-18-19(2)29-28(30-20(18)3)34-17-27(33)32-26(22-10-5-4-6-11-22)16-25(31-32)24-14-13-21-9-7-8-12-23(21)15-24/h4-15,26H,16-17H2,1-3H3/t26-/m0/s1
InChIKeyMGINMQPTAZPPBX-SANMLTNESA-N
MW466.61 g/mol
LogP6.03
Rot. Bonds5

About 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 25344209) has the molecular formula C28H26N4OS and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID25344209
Molecular FormulaC28H26N4OS
Molecular Weight466.61 g/mol
Exact Mass466.18
IUPAC Name1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1nc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)nc(C)c1C
InChIInChI=1S/C28H26N4OS/c1-18-19(2)29-28(30-20(18)3)34-17-27(33)32-26(22-10-5-4-6-11-22)16-25(31-32)24-14-13-21-9-7-8-12-23(21)15-24/h4-15,26H,16-17H2,1-3H3/t26-/m0/s1
InChIKeyMGINMQPTAZPPBX-SANMLTNESA-N
XLogP6.03
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 25339942
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 3350726
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42524092
1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone
CID 4234105
(3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124718100
1-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-quinolin-2-ylsulfanylethanone
CID 26888939
2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 32704463
2-chloro-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5019320
1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-yloxyethanone
CID 40606704
2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 92825947
1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 7689315
2-chloro-1-[(3S)-5-(3,4-dimethylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 93143934

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (CID 25344209) is 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is Cc1nc(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)nc(C)c1C.
What is the InChIKey of 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is MGINMQPTAZPPBX-SANMLTNESA-N. The full InChI is InChI=1S/C28H26N4OS/c1-18-19(2)29-28(30-20(18)3)34-17-27(33)32-26(22-10-5-4-6-11-22)16-25(31-32)24-14-13-21-9-7-8-12-23(21)15-24/h4-15,26H,16-17H2,1-3H3/t26-/m0/s1.
What are the key properties of 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 466.61 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 25344209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).