methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate

C17H18ClN3O2 — CID 86696591

IUPACmethyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2c3ccccc3nn2c1Cl
InChIInChI=1S/C17H18ClN3O2/c1-4-7-12(17(22)23-3)14-10(2)19-16-11-8-5-6-9-13(11)20-21(16)15(14)18/h5-6,8-9,12H,4,7H2,1-3H3
InChIKeyCQVJGVPHPUAGHM-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.90
Rot. Bonds4

About methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate

methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate (PubChem CID 86696591) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate
PubChem CID86696591
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Namemethyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate
SMILESCCCC(C(=O)OC)c1c(C)nc2c3ccccc3nn2c1Cl
InChIInChI=1S/C17H18ClN3O2/c1-4-7-12(17(22)23-3)14-10(2)19-16-11-8-5-6-9-13(11)20-21(16)15(14)18/h5-6,8-9,12H,4,7H2,1-3H3
InChIKeyCQVJGVPHPUAGHM-UHFFFAOYSA-N
XLogP3.90
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate?
The IUPAC name of methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate (CID 86696591) is methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate.
What is the SMILES notation for methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate?
The canonical SMILES for methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate is CCCC(C(=O)OC)c1c(C)nc2c3ccccc3nn2c1Cl.
What is the InChIKey of methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate?
The InChIKey is CQVJGVPHPUAGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-4-7-12(17(22)23-3)14-10(2)19-16-11-8-5-6-9-13(11)20-21(16)15(14)18/h5-6,8-9,12H,4,7H2,1-3H3.
What are the key properties of methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate?
methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate has a molecular weight of 331.80 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-methylpyrimido[1,2-b]indazol-3-yl)pentanoate is sourced from PubChem (CID 86696591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).