[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate

C19H20ClF2N3O5S — CID 58308299

IUPAC[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2ccc(OC(F)F)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C19H20ClF2N3O5S/c1-11(26)29-18-13(10-23-25(18)2)17(27)12-6-7-14(30-19(21)22)16(15(12)20)24-31(28)8-4-3-5-9-31/h6-7,10,19H,3-5,8-9H2,1-2H3
InChIKeyUQXANYOZVVNEEP-UHFFFAOYSA-N
MW475.90 g/mol
LogP4.11
Rot. Bonds6

About [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate

[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (PubChem CID 58308299) has the molecular formula C19H20ClF2N3O5S and a molecular weight of 475.90 g/mol. Its IUPAC name is [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
PubChem CID58308299
Molecular FormulaC19H20ClF2N3O5S
Molecular Weight475.90 g/mol
Exact Mass475.08
IUPAC Name[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(C(=O)c2ccc(OC(F)F)c(N=S3(=O)CCCCC3)c2Cl)cnn1C
InChIInChI=1S/C19H20ClF2N3O5S/c1-11(26)29-18-13(10-23-25(18)2)17(27)12-6-7-14(30-19(21)22)16(15(12)20)24-31(28)8-4-3-5-9-31/h6-7,10,19H,3-5,8-9H2,1-2H3
InChIKeyUQXANYOZVVNEEP-UHFFFAOYSA-N
XLogP4.11
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 3-chloro-4-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308399
[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrazol-4-yl]methanone
CID 58308434
[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone
CID 58308454
[2-Chloro-3-[(1-oxothian-1-ylidene)amino]-4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308456
[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308477
[4-[2-Chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-2-methylpyrazol-3-yl] methylsulfanylformate
CID 88936064
Methyl 3-chloro-4-[5-(1-ethoxycarbonyloxyethoxy)-1-methylpyrazole-4-carbonyl]-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308220
[4-[2-Chloro-4-(2-methoxyethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate
CID 58308232
1-[4-[2-Chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl]oxyethyl ethyl carbonate
CID 58308244
[2-Chloro-4-methoxy-3-[(methyl-oxo-phenyl-lambda6-sulfanylidene)amino]phenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308249
Methyl 3-chloro-4-(1-methyl-5-propylsulfanylcarbonyloxypyrazole-4-carbonyl)-2-[(1-oxothian-1-ylidene)amino]benzoate
CID 58308250
[3-[(Benzyl-methyl-oxo-lambda6-sulfanylidene)amino]-2-chloro-4-methoxyphenyl]-[1-methyl-5-(naphthalen-2-ylmethoxy)pyrazol-4-yl]methanone
CID 58308255

Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The IUPAC name of [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate (CID 58308299) is [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is CC(=O)Oc1c(C(=O)c2ccc(OC(F)F)c(N=S3(=O)CCCCC3)c2Cl)cnn1C.
What is the InChIKey of [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
The InChIKey is UQXANYOZVVNEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N3O5S/c1-11(26)29-18-13(10-23-25(18)2)17(27)12-6-7-14(30-19(21)22)16(15(12)20)24-31(28)8-4-3-5-9-31/h6-7,10,19H,3-5,8-9H2,1-2H3.
What are the key properties of [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate?
[4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate has a molecular weight of 475.90 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-4-(difluoromethoxy)-3-[(1-oxothian-1-ylidene)amino]benzoyl]-1-methylpyrazol-5-yl] acetate is sourced from PubChem (CID 58308299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).