4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

C19H25N3O3S — CID 58308308

IUPAC4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H25N3O3S/c1-12-8-9-15(18(23)16-14(3)20-22(4)19(16)24)13(2)17(12)21-26(25)10-6-5-7-11-26/h8-9,20H,5-7,10-11H2,1-4H3
InChIKeyWVDWBZQIOLBBAO-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.15
Rot. Bonds3

About 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one

4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (PubChem CID 58308308) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
PubChem CID58308308
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
SMILESCc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H25N3O3S/c1-12-8-9-15(18(23)16-14(3)20-22(4)19(16)24)13(2)17(12)21-26(25)10-6-5-7-11-26/h8-9,20H,5-7,10-11H2,1-4H3
InChIKeyWVDWBZQIOLBBAO-UHFFFAOYSA-N
XLogP3.15
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one (CID 58308308) is 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is Cc1ccc(C(=O)c2c(C)[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is WVDWBZQIOLBBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-12-8-9-15(18(23)16-14(3)20-22(4)19(16)24)13(2)17(12)21-26(25)10-6-5-7-11-26/h8-9,20H,5-7,10-11H2,1-4H3.
What are the key properties of 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one?
4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 375.49 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dimethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).