ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride

C16H15Cl2FN4O2 — CID 141134552

IUPACethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]c2cnnc(Nc3ccc(F)c(Cl)c3)c2c1C.Cl
InChIInChI=1S/C16H14ClFN4O2.ClH/c1-3-24-16(23)14-8(2)13-12(21-14)7-19-22-15(13)20-9-4-5-11(18)10(17)6-9;/h4-7,21H,3H2,1-2H3,(H,20,22);1H
InChIKeyMEJMVYZXACQLDI-UHFFFAOYSA-N
MW385.23 g/mol
LogP4.40
Rot. Bonds4

About ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride

ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride (PubChem CID 141134552) has the molecular formula C16H15Cl2FN4O2 and a molecular weight of 385.23 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride
PubChem CID141134552
Molecular FormulaC16H15Cl2FN4O2
Molecular Weight385.23 g/mol
Exact Mass384.06
IUPAC Nameethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride
SMILESCCOC(=O)c1[nH]c2cnnc(Nc3ccc(F)c(Cl)c3)c2c1C.Cl
InChIInChI=1S/C16H14ClFN4O2.ClH/c1-3-24-16(23)14-8(2)13-12(21-14)7-19-22-15(13)20-9-4-5-11(18)10(17)6-9;/h4-7,21H,3H2,1-2H3,(H,20,22);1H
InChIKeyMEJMVYZXACQLDI-UHFFFAOYSA-N
XLogP4.40
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid
CID 141134562
4-O-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278720
ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 69179720
ethyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
CID 50764986
ethyl N-(3-chloro-4-fluoroanilino)carbamate
CID 12787058
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448979
ethyl 4-(3-chloro-4-fluoroanilino)-7-fluoro-6-methyl-1H-indole-2-carboxylate
CID 165179912
ethyl N-[6-(3-chloro-4-fluoroanilino)-3-pyridinyl]carbamate
CID 113019009
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
5-amino-2-(3-chloro-4-fluoroanilino)pyridine-3-carboxamide
CID 61359759
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride (CID 141134552) is ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride is CCOC(=O)c1[nH]c2cnnc(Nc3ccc(F)c(Cl)c3)c2c1C.Cl.
What is the InChIKey of ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride?
The InChIKey is MEJMVYZXACQLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN4O2.ClH/c1-3-24-16(23)14-8(2)13-12(21-14)7-19-22-15(13)20-9-4-5-11(18)10(17)6-9;/h4-7,21H,3H2,1-2H3,(H,20,22);1H.
What are the key properties of ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride?
ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride has a molecular weight of 385.23 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-fluoroanilino)-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate;hydrochloride is sourced from PubChem (CID 141134552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).