[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone

C19H21ClF3N3O4S — CID 58308454

IUPAC[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone
SMILESCOc1ccc(C(=O)c2cnn(C)c2OCC(F)(F)F)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H21ClF3N3O4S/c1-26-18(30-11-19(21,22)23)13(10-24-26)17(27)12-6-7-14(29-2)16(15(12)20)25-31(28)8-4-3-5-9-31/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyAKGXLNJNVBPLFS-UHFFFAOYSA-N
MW479.91 g/mol
LogP4.54
Rot. Bonds6

About [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone

[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone (PubChem CID 58308454) has the molecular formula C19H21ClF3N3O4S and a molecular weight of 479.91 g/mol. Its IUPAC name is [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone
PubChem CID58308454
Molecular FormulaC19H21ClF3N3O4S
Molecular Weight479.91 g/mol
Exact Mass479.09
IUPAC Name[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone
SMILESCOc1ccc(C(=O)c2cnn(C)c2OCC(F)(F)F)c(Cl)c1N=S1(=O)CCCCC1
InChIInChI=1S/C19H21ClF3N3O4S/c1-26-18(30-11-19(21,22)23)13(10-24-26)17(27)12-6-7-14(29-2)16(15(12)20)25-31(28)8-4-3-5-9-31/h6-7,10H,3-5,8-9,11H2,1-2H3
InChIKeyAKGXLNJNVBPLFS-UHFFFAOYSA-N
XLogP4.54
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.91
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone?
The IUPAC name of [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone (CID 58308454) is [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone.
What is the SMILES notation for [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone?
The canonical SMILES for [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone is COc1ccc(C(=O)c2cnn(C)c2OCC(F)(F)F)c(Cl)c1N=S1(=O)CCCCC1.
What is the InChIKey of [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone?
The InChIKey is AKGXLNJNVBPLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O4S/c1-26-18(30-11-19(21,22)23)13(10-24-26)17(27)12-6-7-14(29-2)16(15(12)20)25-31(28)8-4-3-5-9-31/h6-7,10H,3-5,8-9,11H2,1-2H3.
What are the key properties of [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone?
[2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone has a molecular weight of 479.91 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-methoxy-3-[(1-oxothian-1-ylidene)amino]phenyl]-[1-methyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]methanone is sourced from PubChem (CID 58308454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).