methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate

C19H22ClN3O5S — CID 58308320

IUPACmethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCCn1[nH]cc(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C19H22ClN3O5S/c1-3-23-18(25)14(11-21-23)17(24)12-7-8-13(19(26)28-2)16(15(12)20)22-29(27)9-5-4-6-10-29/h7-8,11,21H,3-6,9-10H2,1-2H3
InChIKeyQSSRWRVULWNFQD-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.15
Rot. Bonds5

About methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate

methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308320) has the molecular formula C19H22ClN3O5S and a molecular weight of 439.92 g/mol. Its IUPAC name is methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308320
Molecular FormulaC19H22ClN3O5S
Molecular Weight439.92 g/mol
Exact Mass439.10
IUPAC Namemethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCCn1[nH]cc(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)c1=O
InChIInChI=1S/C19H22ClN3O5S/c1-3-23-18(25)14(11-21-23)17(24)12-7-8-13(19(26)28-2)16(15(12)20)22-29(27)9-5-4-6-10-29/h7-8,11,21H,3-6,9-10H2,1-2H3
InChIKeyQSSRWRVULWNFQD-UHFFFAOYSA-N
XLogP3.15
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308320) is methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is CCn1[nH]cc(C(=O)c2ccc(C(=O)OC)c(N=S3(=O)CCCCC3)c2Cl)c1=O.
What is the InChIKey of methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is QSSRWRVULWNFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5S/c1-3-23-18(25)14(11-21-23)17(24)12-7-8-13(19(26)28-2)16(15(12)20)22-29(27)9-5-4-6-10-29/h7-8,11,21H,3-6,9-10H2,1-2H3.
What are the key properties of methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 439.92 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).