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

C17H21N3O3S — CID 58308318

IUPAC2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one
SMILESCc1c(N=S2(=O)CCCCC2)cccc1C(=O)c1c[nH]n(C)c1=O
InChIInChI=1S/C17H21N3O3S/c1-12-13(16(21)14-11-18-20(2)17(14)22)7-6-8-15(12)19-24(23)9-4-3-5-10-24/h6-8,11,18H,3-5,9-10H2,1-2H3
InChIKeyDQXOLXVNZWEHBZ-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.54
Rot. Bonds3

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

2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one (PubChem CID 58308318) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one
PubChem CID58308318
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one
SMILESCc1c(N=S2(=O)CCCCC2)cccc1C(=O)c1c[nH]n(C)c1=O
InChIInChI=1S/C17H21N3O3S/c1-12-13(16(21)14-11-18-20(2)17(14)22)7-6-8-15(12)19-24(23)9-4-3-5-10-24/h6-8,11,18H,3-5,9-10H2,1-2H3
InChIKeyDQXOLXVNZWEHBZ-UHFFFAOYSA-N
XLogP2.54
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one (CID 58308318) is 2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one is Cc1c(N=S2(=O)CCCCC2)cccc1C(=O)c1c[nH]n(C)c1=O.
What is the InChIKey of 2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one?
The InChIKey is DQXOLXVNZWEHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-13(16(21)14-11-18-20(2)17(14)22)7-6-8-15(12)19-24(23)9-4-3-5-10-24/h6-8,11,18H,3-5,9-10H2,1-2H3.
What are the key properties of 2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one?
2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one has a molecular weight of 347.44 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 58308318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).