methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate

C21H16ClN5O3 — CID 23143490

IUPACmethyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OCc3ccccc3)cn2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C21H16ClN5O3/c1-29-21(28)17-11-18(27(26-17)20-10-9-19(22)24-25-20)16-8-7-15(12-23-16)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyCEWSCBHMWZLYCO-UHFFFAOYSA-N
MW421.84 g/mol
LogP3.74
Rot. Bonds6

About methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate

methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate (PubChem CID 23143490) has the molecular formula C21H16ClN5O3 and a molecular weight of 421.84 g/mol. Its IUPAC name is methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate
PubChem CID23143490
Molecular FormulaC21H16ClN5O3
Molecular Weight421.84 g/mol
Exact Mass421.09
IUPAC Namemethyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(OCc3ccccc3)cn2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C21H16ClN5O3/c1-29-21(28)17-11-18(27(26-17)20-10-9-19(22)24-25-20)16-8-7-15(12-23-16)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyCEWSCBHMWZLYCO-UHFFFAOYSA-N
XLogP3.74
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate (CID 23143490) is methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2ccc(OCc3ccccc3)cn2)n(-c2ccc(Cl)nn2)n1.
What is the InChIKey of methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate?
The InChIKey is CEWSCBHMWZLYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3/c1-29-21(28)17-11-18(27(26-17)20-10-9-19(22)24-25-20)16-8-7-15(12-23-16)30-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3.
What are the key properties of methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate?
methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate has a molecular weight of 421.84 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-chloropyridazin-3-yl)-5-(5-phenylmethoxy-2-pyridinyl)pyrazole-3-carboxylate is sourced from PubChem (CID 23143490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).