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

C29H28F3N3O3S2 — CID 58308437

IUPAC[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone
SMILESCSc1c(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)ccc(C(F)(F)F)c1N=S1(=O)CCCCC1
InChIInChI=1S/C29H28F3N3O3S2/c1-35-28(38-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-33-35)26(36)22-12-13-24(29(30,31)32)25(27(22)39-2)34-40(37)14-6-3-7-15-40/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3
InChIKeyFQELYDYBAHLQLX-UHFFFAOYSA-N
MW587.69 g/mol
LogP7.41
Rot. Bonds7

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

[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone (PubChem CID 58308437) has the molecular formula C29H28F3N3O3S2 and a molecular weight of 587.69 g/mol. Its IUPAC name is [1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone
PubChem CID58308437
Molecular FormulaC29H28F3N3O3S2
Molecular Weight587.69 g/mol
Exact Mass587.15
IUPAC Name[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone
SMILESCSc1c(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)ccc(C(F)(F)F)c1N=S1(=O)CCCCC1
InChIInChI=1S/C29H28F3N3O3S2/c1-35-28(38-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-33-35)26(36)22-12-13-24(29(30,31)32)25(27(22)39-2)34-40(37)14-6-3-7-15-40/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3
InChIKeyFQELYDYBAHLQLX-UHFFFAOYSA-N
XLogP7.41
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.69
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone (CID 58308437) is [1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone is CSc1c(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)ccc(C(F)(F)F)c1N=S1(=O)CCCCC1.
What is the InChIKey of [1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is FQELYDYBAHLQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3S2/c1-35-28(38-18-19-10-11-20-8-4-5-9-21(20)16-19)23(17-33-35)26(36)22-12-13-24(29(30,31)32)25(27(22)39-2)34-40(37)14-6-3-7-15-40/h4-5,8-13,16-17H,3,6-7,14-15,18H2,1-2H3.
What are the key properties of [1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone?
[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 587.69 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]-[2-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58308437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).