ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate

C32H29ClN10O4 — CID 161385326

IUPACethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cn2)n(-c2ccc(Cl)nn2)n1.CCOC(=O)c1cc(-c2ccc(C)cn2)n(-c2cccnn2)n1
InChIInChI=1S/C16H14ClN5O2.C16H15N5O2/c1-3-24-16(23)12-8-13(11-5-4-10(2)9-18-11)22(21-12)15-7-6-14(17)19-20-15;1-3-23-16(22)13-9-14(12-7-6-11(2)10-17-12)21(20-13)15-5-4-8-18-19-15/h4-9H,3H2,1-2H3;4-10H,3H2,1-2H3
InChIKeyVSGMSWWQUBOKHR-UHFFFAOYSA-N
MW653.10 g/mol
LogP5.07
Rot. Bonds8

About ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate

ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate (PubChem CID 161385326) has the molecular formula C32H29ClN10O4 and a molecular weight of 653.10 g/mol. Its IUPAC name is ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate
PubChem CID161385326
Molecular FormulaC32H29ClN10O4
Molecular Weight653.10 g/mol
Exact Mass652.21
IUPAC Nameethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C)cn2)n(-c2ccc(Cl)nn2)n1.CCOC(=O)c1cc(-c2ccc(C)cn2)n(-c2cccnn2)n1
InChIInChI=1S/C16H14ClN5O2.C16H15N5O2/c1-3-24-16(23)12-8-13(11-5-4-10(2)9-18-11)22(21-12)15-7-6-14(17)19-20-15;1-3-23-16(22)13-9-14(12-7-6-11(2)10-17-12)21(20-13)15-5-4-8-18-19-15/h4-9H,3H2,1-2H3;4-10H,3H2,1-2H3
InChIKeyVSGMSWWQUBOKHR-UHFFFAOYSA-N
XLogP5.07
TPSA165.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.10
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate with MolForge

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Related Compounds

Ethyl 6-chloropyrimidine-4-carboxylate;ethyl 6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine-4-carboxylate;tributyl-(5-methyl-2-pyridinyl)stannane
CID 157648883
methyl 3-[6-chloro-7-(difluoromethyl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-5-carboxylate
CID 172394429
US20240239774, Example 37
CID 166101438
US20240239774, Example 73
CID 166101596
US20240239774, Example 68
CID 166101834
Ethyl 5-{4-[4-(6-chloropyridine-3-carbonyl)piperazin-1-YL]phenyl}-1-(pyridin-2-YL)-1H-pyrazole-3-carboxylate
CID 46093315
Methyl 3-(4-chlorophenyl)-5-(1-ethyl-1H-pyrazol-5-YL)pyrazolo[1,5-A]pyrimidine-7-carboxylate
CID 19916285
ethyl 1-(6-chloro-3-pyridazinyl)-5-(4-methyl-2-pyridyl)-1H-pyrazole-3-carboxylate
CID 23143382
methyl 1-(6-chloro-3-pyridazinyl)-5-(5-methyl-2-pyrazinyl)-1H-pyrazole-3-carboxylate
CID 23143406
ethyl 1-(6-chloro-3-pyridazinyl)-5-(5-methyl-2-pyridyl)-1H-pyrazole-3-carboxylate
CID 23143452
1-(6-Chloro-3-pyridazinyl)-5-(2-pyridyl)pyrazole-3-carboxylic acid ethyl ester
CID 23143463
methyl 5-(5-benzyloxy-2-pyridyl)-1-(6-chloro-3-pyridazinyl)-1H-pyrazole-3-carboxylate
CID 23143490

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate (CID 161385326) is ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C)cn2)n(-c2ccc(Cl)nn2)n1.CCOC(=O)c1cc(-c2ccc(C)cn2)n(-c2cccnn2)n1.
What is the InChIKey of ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate?
The InChIKey is VSGMSWWQUBOKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2.C16H15N5O2/c1-3-24-16(23)12-8-13(11-5-4-10(2)9-18-11)22(21-12)15-7-6-14(17)19-20-15;1-3-23-16(22)13-9-14(12-7-6-11(2)10-17-12)21(20-13)15-5-4-8-18-19-15/h4-9H,3H2,1-2H3;4-10H,3H2,1-2H3.
What are the key properties of ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate?
ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate has a molecular weight of 653.10 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-chloropyridazin-3-yl)-5-(5-methyl-2-pyridinyl)pyrazole-3-carboxylate;ethyl 5-(5-methyl-2-pyridinyl)-1-pyridazin-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 161385326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).