[1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate

C19H23N3O4S — CID 58308286

IUPAC[1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2cccc(N=S3(=O)CCCCC3)c2C)cnn1C
InChIInChI=1S/C19H23N3O4S/c1-13-15(18(24)16-12-20-22(3)19(16)26-14(2)23)8-7-9-17(13)21-27(25)10-5-4-6-11-27/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyPWRGIPBWEPVDBM-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.17
Rot. Bonds4

About [1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate

[1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate (PubChem CID 58308286) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is [1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate
PubChem CID58308286
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name[1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2cccc(N=S3(=O)CCCCC3)c2C)cnn1C
InChIInChI=1S/C19H23N3O4S/c1-13-15(18(24)16-12-20-22(3)19(16)26-14(2)23)8-7-9-17(13)21-27(25)10-5-4-6-11-27/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyPWRGIPBWEPVDBM-UHFFFAOYSA-N
XLogP3.17
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-Fluoro-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308457
[1-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] acetate
CID 53921555
[1-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] propanoate
CID 54308367
[1-Methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-nitrobenzoyl]pyrazol-5-yl] butanoate
CID 54568101
Methyl 3-methyl-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308243
Methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308250
[4-[2-Chloro-3-[(1-oxothian-1-ylidene)amino]-4-prop-1-en-2-ylbenzoyl]-1-methylpyrazol-5-yl] methylsulfanylformate
CID 58308256
[4-[2-Bromo-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308265
Methyl 3-chloro-4-(1-methyl-5-methylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308289
[2,4-Dimethyl-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308316
Methyl 3-chloro-4-(1-methyl-5-propan-2-ylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308323
Methyl 4-(5-tert-butylsulfanylcarbonyloxy-1-methylpyrazole-4-carbonyl)-3-methyl-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308406

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate?
The IUPAC name of [1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate (CID 58308286) is [1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(C(=O)c2cccc(N=S3(=O)CCCCC3)c2C)cnn1C.
What is the InChIKey of [1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate?
The InChIKey is PWRGIPBWEPVDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-13-15(18(24)16-12-20-22(3)19(16)26-14(2)23)8-7-9-17(13)21-27(25)10-5-4-6-11-27/h7-9,12H,4-6,10-11H2,1-3H3.
What are the key properties of [1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate?
[1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate has a molecular weight of 389.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[2-methyl-3-[(1-oxothian-1-ylidene)amino]benzoyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 58308286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).