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

C20H24ClN3O5S — CID 58308257

IUPACpropan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H24ClN3O5S/c1-12(2)29-20(27)14-8-7-13(18(25)15-11-22-24(3)19(15)26)16(21)17(14)23-30(28)9-5-4-6-10-30/h7-8,11-12,22H,4-6,9-10H2,1-3H3
InChIKeyQASXRLLEIUKDGT-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.45
Rot. Bonds5

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

propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (PubChem CID 58308257) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
PubChem CID58308257
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Namepropan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C20H24ClN3O5S/c1-12(2)29-20(27)14-8-7-13(18(25)15-11-22-24(3)19(15)26)16(21)17(14)23-30(28)9-5-4-6-10-30/h7-8,11-12,22H,4-6,9-10H2,1-3H3
InChIKeyQASXRLLEIUKDGT-UHFFFAOYSA-N
XLogP3.45
TPSA110.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(furan-2-yl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308231
4-[2-chloro-4-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308240
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
methyl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308275
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
Methyl 3-chloro-4-[1-(methoxymethyl)-2-methyl-3-oxopyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308301
ethyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308303
methyl 3-chloro-4-(2-ethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308320
4-[2-chloro-4-ethyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308330
4-[2-chloro-4-(methoxymethyl)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methyl-1H-pyrazol-3-one
CID 58308340

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The IUPAC name of propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate (CID 58308257) is propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate.
What is the SMILES notation for propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The canonical SMILES for propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is CC(C)OC(=O)c1ccc(C(=O)c2c[nH]n(C)c2=O)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
The InChIKey is QASXRLLEIUKDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-12(2)29-20(27)14-8-7-13(18(25)15-11-22-24(3)19(15)26)16(21)17(14)23-30(28)9-5-4-6-10-30/h7-8,11-12,22H,4-6,9-10H2,1-3H3.
What are the key properties of propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate?
propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate has a molecular weight of 453.95 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chloro-4-(2-methyl-3-oxo-1H-pyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate is sourced from PubChem (CID 58308257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).