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

C18H18ClN3O3S — CID 58308294

IUPAC4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESC#Cc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H18ClN3O3S/c1-3-12-7-8-13(17(23)14-11-20-22(2)18(14)24)15(19)16(12)21-26(25)9-5-4-6-10-26/h1,7-8,11,20H,4-6,9-10H2,2H3
InChIKeyVLRCRBDUQAPWCI-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.86
Rot. Bonds3

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

4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (PubChem CID 58308294) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is 4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
PubChem CID58308294
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Name4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
SMILESC#Cc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C18H18ClN3O3S/c1-3-12-7-8-13(17(23)14-11-20-22(2)18(14)24)15(19)16(12)21-26(25)9-5-4-6-10-26/h1,7-8,11,20H,4-6,9-10H2,2H3
InChIKeyVLRCRBDUQAPWCI-UHFFFAOYSA-N
XLogP2.86
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-chloro-4-(difluoromethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308337
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
methyl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308275
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-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-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one (CID 58308294) is 4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is C#Cc1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of 4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
The InChIKey is VLRCRBDUQAPWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-3-12-7-8-13(17(23)14-11-20-22(2)18(14)24)15(19)16(12)21-26(25)9-5-4-6-10-26/h1,7-8,11,20H,4-6,9-10H2,2H3.
What are the key properties of 4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one?
4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one has a molecular weight of 391.88 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-ethynyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 58308294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).