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

C27H26FN3O3S — CID 58308457

IUPAC[2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCn1ncc(C(=O)c2cccc(N=S3(=O)CCCCC3)c2F)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C27H26FN3O3S/c1-31-27(34-18-19-12-13-20-8-3-4-9-21(20)16-19)23(17-29-31)26(32)22-10-7-11-24(25(22)28)30-35(33)14-5-2-6-15-35/h3-4,7-13,16-17H,2,5-6,14-15,18H2,1H3
InChIKeyJQLDSUPEXRYCIC-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.81
Rot. Bonds6

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

[2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (PubChem CID 58308457) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is [2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
PubChem CID58308457
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name[2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
SMILESCn1ncc(C(=O)c2cccc(N=S3(=O)CCCCC3)c2F)c1OCc1ccc2ccccc2c1
InChIInChI=1S/C27H26FN3O3S/c1-31-27(34-18-19-12-13-20-8-3-4-9-21(20)16-19)23(17-29-31)26(32)22-10-7-11-24(25(22)28)30-35(33)14-5-2-6-15-35/h3-4,7-13,16-17H,2,5-6,14-15,18H2,1H3
InChIKeyJQLDSUPEXRYCIC-UHFFFAOYSA-N
XLogP5.81
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.81
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-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308477
2-[2-Methyl-4-[2-(methylsulfonylmethyl)-4-(trifluoromethyl)benzoyl]pyrazol-3-yl]oxy-1-[4-(trifluoromethyl)phenyl]ethanone
CID 58764938
[1,3-Dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 54094395
[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
[2,4-Dimethoxy-3-[(4-oxo-1,4-oxathian-4-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308236
Methyl 3-methyl-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308243
[3-[(Benzyl-methyl-oxo-lambda6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308255
[1,3-Dimethyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]methanone
CID 58308261

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone (CID 58308457) is [2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is Cn1ncc(C(=O)c2cccc(N=S3(=O)CCCCC3)c2F)c1OCc1ccc2ccccc2c1.
What is the InChIKey of [2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
The InChIKey is JQLDSUPEXRYCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c1-31-27(34-18-19-12-13-20-8-3-4-9-21(20)16-19)23(17-29-31)26(32)22-10-7-11-24(25(22)28)30-35(33)14-5-2-6-15-35/h3-4,7-13,16-17H,2,5-6,14-15,18H2,1H3.
What are the key properties of [2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone?
[2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone has a molecular weight of 491.59 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).