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

C29H31N3O3S — CID 58308316

IUPAC[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C29H31N3O3S/c1-20-11-14-25(21(2)27(20)31-36(34)15-7-4-8-16-36)28(33)26-18-30-32(3)29(26)35-19-22-12-13-23-9-5-6-10-24(23)17-22/h5-6,9-14,17-18H,4,7-8,15-16,19H2,1-3H3
InChIKeyLFFAQGXEWWCVIA-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.28
Rot. Bonds6

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

[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308316) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is [2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
PubChem CID58308316
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C29H31N3O3S/c1-20-11-14-25(21(2)27(20)31-36(34)15-7-4-8-16-36)28(33)26-18-30-32(3)29(26)35-19-22-12-13-23-9-5-6-10-24(23)17-22/h5-6,9-14,17-18H,4,7-8,15-16,19H2,1-3H3
InChIKeyLFFAQGXEWWCVIA-UHFFFAOYSA-N
XLogP6.28
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.28
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-Chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308456
[2-Fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308457
[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308477
[1-Ethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(1,4,8-trimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 53676973
[1,3-Dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 54094395
[1-Ethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 54120497
(1-Ethyl-5-phenylmethoxypyrazol-4-yl)-(4-methoxyimino-5,8-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)methanone
CID 54375946
7-[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazole-4-carbonyl]-5,8-dimethyl-3,4-dihydro-2H-naphthalen-1-one
CID 54496484
[2,4-Dimethoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308222
Ethyl 3-chloro-4-[1-ethyl-5-(naphthalen-2-ylmethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308228

Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308316) is [2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is Cc1ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c(C)c1N=S1(=O)CCCCC1.
What is the InChIKey of [2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is LFFAQGXEWWCVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-20-11-14-25(21(2)27(20)31-36(34)15-7-4-8-16-36)28(33)26-18-30-32(3)29(26)35-19-22-12-13-23-9-5-6-10-24(23)17-22/h5-6,9-14,17-18H,4,7-8,15-16,19H2,1-3H3.
What are the key properties of [2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 501.65 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).