dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate

C18H26ClN5O5 — CID 54132146

IUPACdimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate
SMILESCCC(CC(CC(C)C(=O)Nc1nc2c(Cl)c(C)[nH]n2n1)C(=O)OC)C(=O)OC
InChIInChI=1S/C18H26ClN5O5/c1-6-11(16(26)28-4)8-12(17(27)29-5)7-9(2)15(25)21-18-20-14-13(19)10(3)22-24(14)23-18/h9,11-12,22H,6-8H2,1-5H3,(H,21,23,25)
InChIKeyOZSYZIWMNVJPLC-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.36
Rot. Bonds9

About dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate

dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate (PubChem CID 54132146) has the molecular formula C18H26ClN5O5 and a molecular weight of 427.89 g/mol. Its IUPAC name is dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate
PubChem CID54132146
Molecular FormulaC18H26ClN5O5
Molecular Weight427.89 g/mol
Exact Mass427.16
IUPAC Namedimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate
SMILESCCC(CC(CC(C)C(=O)Nc1nc2c(Cl)c(C)[nH]n2n1)C(=O)OC)C(=O)OC
InChIInChI=1S/C18H26ClN5O5/c1-6-11(16(26)28-4)8-12(17(27)29-5)7-9(2)15(25)21-18-20-14-13(19)10(3)22-24(14)23-18/h9,11-12,22H,6-8H2,1-5H3,(H,21,23,25)
InChIKeyOZSYZIWMNVJPLC-UHFFFAOYSA-N
XLogP2.36
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate?
The IUPAC name of dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate (CID 54132146) is dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate.
What is the SMILES notation for dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate?
The canonical SMILES for dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate is CCC(CC(CC(C)C(=O)Nc1nc2c(Cl)c(C)[nH]n2n1)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate?
The InChIKey is OZSYZIWMNVJPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O5/c1-6-11(16(26)28-4)8-12(17(27)29-5)7-9(2)15(25)21-18-20-14-13(19)10(3)22-24(14)23-18/h9,11-12,22H,6-8H2,1-5H3,(H,21,23,25).
What are the key properties of dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate?
dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate has a molecular weight of 427.89 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)amino]-2-methyl-3-oxopropyl]-4-ethylpentanedioate is sourced from PubChem (CID 54132146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).