methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate

C24H22Cl2N6O5 — CID 171649611

IUPACmethyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)n1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)N(C)C2CNC2)n1
InChIInChI=1S/C24H22Cl2N6O5/c1-31(13-10-27-11-13)22(34)20-18(28-21(33)19-15(25)7-5-8-16(19)26)12-32(30-20)24(36)29-17-9-4-3-6-14(17)23(35)37-2/h3-9,12-13,27H,10-11H2,1-2H3,(H,28,33)(H,29,36)
InChIKeySWSPXJDLMDKNNM-UHFFFAOYSA-N
MW545.38 g/mol
LogP3.35
Rot. Bonds6

About methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate

methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate (PubChem CID 171649611) has the molecular formula C24H22Cl2N6O5 and a molecular weight of 545.38 g/mol. Its IUPAC name is methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate
PubChem CID171649611
Molecular FormulaC24H22Cl2N6O5
Molecular Weight545.38 g/mol
Exact Mass544.10
IUPAC Namemethyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)n1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)N(C)C2CNC2)n1
InChIInChI=1S/C24H22Cl2N6O5/c1-31(13-10-27-11-13)22(34)20-18(28-21(33)19-15(25)7-5-8-16(19)26)12-32(30-20)24(36)29-17-9-4-3-6-14(17)23(35)37-2/h3-9,12-13,27H,10-11H2,1-2H3,(H,28,33)(H,29,36)
InChIKeySWSPXJDLMDKNNM-UHFFFAOYSA-N
XLogP3.35
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.38
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate (CID 171649611) is methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)n1cc(NC(=O)c2c(Cl)cccc2Cl)c(C(=O)N(C)C2CNC2)n1.
What is the InChIKey of methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate?
The InChIKey is SWSPXJDLMDKNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6O5/c1-31(13-10-27-11-13)22(34)20-18(28-21(33)19-15(25)7-5-8-16(19)26)12-32(30-20)24(36)29-17-9-4-3-6-14(17)23(35)37-2/h3-9,12-13,27H,10-11H2,1-2H3,(H,28,33)(H,29,36).
What are the key properties of methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate?
methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate has a molecular weight of 545.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[azetidin-3-yl(methyl)carbamoyl]-4-[(2,6-dichlorobenzoyl)amino]pyrazole-1-carbonyl]amino]benzoate is sourced from PubChem (CID 171649611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).