[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone

C30H33N3O3S — CID 58308261

IUPAC[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone
SMILESCc1ccc(C(=O)c2c(C)nn(C)c2OCc2ccc3ccccc3c2)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C30H33N3O3S/c1-20-12-15-26(21(2)28(20)32-37(35)16-8-5-9-17-37)29(34)27-22(3)31-33(4)30(27)36-19-23-13-14-24-10-6-7-11-25(24)18-23/h6-7,10-15,18H,5,8-9,16-17,19H2,1-4H3
InChIKeyLLBIASXEALWZHU-UHFFFAOYSA-N
MW515.68 g/mol
LogP6.59
Rot. Bonds6

About [1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone

[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone (PubChem CID 58308261) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is [1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone.

Molecular Properties

Compound Name[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone
PubChem CID58308261
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone
SMILESCc1ccc(C(=O)c2c(C)nn(C)c2OCc2ccc3ccccc3c2)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C30H33N3O3S/c1-20-12-15-26(21(2)28(20)32-37(35)16-8-5-9-17-37)29(34)27-22(3)31-33(4)30(27)36-19-23-13-14-24-10-6-7-11-25(24)18-23/h6-7,10-15,18H,5,8-9,16-17,19H2,1-4H3
InChIKeyLLBIASXEALWZHU-UHFFFAOYSA-N
XLogP6.59
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-Fluoro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308429
[1-Methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone
CID 58308437
[2-Fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308457
[1,3-Dimethyl-5-[[4-(trifluoromethyl)phenyl]methoxy]pyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
CID 58764929
2-[2,5-Dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-3-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
CID 58764946
2-[2,5-Dimethyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-3-yl]oxy-1-phenylethanone
CID 58764962
2-[2,5-Dimethyl-4-[2-(propylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-3-yl]oxy-1-phenylethanone
CID 58764995
[5-[(2,6-Difluorophenyl)methoxy]-1,3-dimethylpyrazol-4-yl]-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)phenyl]methanone
CID 58765045
[2-(3-Cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinate
CID 174393451
7-[5-[2-(2-Fluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
CID 178078548
7-[5-[2-(2,4-Difluorophenyl)-2-oxoethoxy]-1,3-dimethylpyrazole-4-carbonyl]-1,3,3-trimethyl-2,2-dioxo-2lambda6,1-benzothiazin-4-one
CID 178078554
[2-(3-Cyclopropyl-1-methyl-5-phenylmethoxypyrazole-4-carbonyl)-5-(trifluoromethyl)phenyl]methanesulfinic acid
CID 174393452

Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone?
The IUPAC name of [1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone (CID 58308261) is [1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone.
What is the SMILES notation for [1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone?
The canonical SMILES for [1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone is Cc1ccc(C(=O)c2c(C)nn(C)c2OCc2ccc3ccccc3c2)c(C)c1N=S1(=O)CCCCC1.
What is the InChIKey of [1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone?
The InChIKey is LLBIASXEALWZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-20-12-15-26(21(2)28(20)32-37(35)16-8-5-9-17-37)29(34)27-22(3)31-33(4)30(27)36-19-23-13-14-24-10-6-7-11-25(24)18-23/h6-7,10-15,18H,5,8-9,16-17,19H2,1-4H3.
What are the key properties of [1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone?
[1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone has a molecular weight of 515.68 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone is sourced from PubChem (CID 58308261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).