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

C19H25N3O4S — CID 70916130

IUPAC4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H25N3O4S/c1-13-15(18(23)16-11-20-22(2)19(16)24)8-7-14(12-26-3)17(13)21-27(25)9-5-4-6-10-27/h7-8,11,20H,4-6,9-10,12H2,1-3H3
InChIKeyBXNFHHPZNFTDFG-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.68
Rot. Bonds5

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

4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 70916130) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID70916130
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCOCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H25N3O4S/c1-13-15(18(23)16-11-20-22(2)19(16)24)8-7-14(12-26-3)17(13)21-27(25)9-5-4-6-10-27/h7-8,11,20H,4-6,9-10,12H2,1-3H3
InChIKeyBXNFHHPZNFTDFG-UHFFFAOYSA-N
XLogP2.68
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one 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 4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 70916130) is 4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is COCc1ccc(C(=O)c2c[nH]n(C)c2=O)c(C)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is BXNFHHPZNFTDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-13-15(18(23)16-11-20-22(2)19(16)24)8-7-14(12-26-3)17(13)21-27(25)9-5-4-6-10-27/h7-8,11,20H,4-6,9-10,12H2,1-3H3.
What are the key properties of 4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 391.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)-2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 70916130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).