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

C17H18ClF2N3O3S — CID 58308337

IUPAC4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(C(F)F)c(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C17H18ClF2N3O3S/c1-23-17(25)12(9-21-23)15(24)10-5-6-11(16(19)20)14(13(10)18)22-27(26)7-3-2-4-8-27/h5-6,9,16,21H,2-4,7-8H2,1H3
InChIKeyOTVIZMFSRZBGCH-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.82
Rot. Bonds4

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

4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308337) has the molecular formula C17H18ClF2N3O3S and a molecular weight of 417.87 g/mol. Its IUPAC name is 4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308337
Molecular FormulaC17H18ClF2N3O3S
Molecular Weight417.87 g/mol
Exact Mass417.07
IUPAC Name4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]cc(C(=O)c2ccc(C(F)F)c(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C17H18ClF2N3O3S/c1-23-17(25)12(9-21-23)15(24)10-5-6-11(16(19)20)14(13(10)18)22-27(26)7-3-2-4-8-27/h5-6,9,16,21H,2-4,7-8H2,1H3
InChIKeyOTVIZMFSRZBGCH-UHFFFAOYSA-N
XLogP3.82
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-amino-2-chloro-4-(trifluoromethyl)benzoyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 134301454
3-chloro-N-methyl-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzamide
CID 58308226
4-[2-chloro-4-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308240
4-[2-chloro-4-methylsulfanyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308254
methyl (E)-3-[3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]phenyl]prop-2-enoate
CID 58308258
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308266
4-[2-chloro-4-[(E)-methoxyiminomethyl]-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308269
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-(piperidine-1-carbonyl)benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308272
4-[2-chloro-3-[(1-oxothian-1-ylidene)amino]-4-phenylbenzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308278
3-chloro-N,N-dimethyl-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzamide
CID 58308293
4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308294
4-[2-chloro-4-ethenyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308296

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308337) is 4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is Cn1[nH]cc(C(=O)c2ccc(C(F)F)c(N=S3(=O)CCCCC3)c2Cl)c1=O.
What is the InChIKey of 4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is OTVIZMFSRZBGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N3O3S/c1-23-17(25)12(9-21-23)15(24)10-5-6-11(16(19)20)14(13(10)18)22-27(26)7-3-2-4-8-27/h5-6,9,16,21H,2-4,7-8H2,1H3.
What are the key properties of 4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 417.87 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).