methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate

C17H17ClN4O3 — CID 109112030

IUPACmethyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(C(=O)N3CCCC3)nn2)c1
InChIInChI=1S/C17H17ClN4O3/c1-25-17(24)11-4-5-12(18)14(10-11)19-15-7-6-13(20-21-15)16(23)22-8-2-3-9-22/h4-7,10H,2-3,8-9H2,1H3,(H,19,21)
InChIKeyCKFNWDXLXNHCBR-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.90
Rot. Bonds4

About methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate

methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate (PubChem CID 109112030) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
PubChem CID109112030
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Namemethyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(C(=O)N3CCCC3)nn2)c1
InChIInChI=1S/C17H17ClN4O3/c1-25-17(24)11-4-5-12(18)14(10-11)19-15-7-6-13(20-21-15)16(23)22-8-2-3-9-22/h4-7,10H,2-3,8-9H2,1H3,(H,19,21)
InChIKeyCKFNWDXLXNHCBR-UHFFFAOYSA-N
XLogP2.90
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(2-chloroanilino)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111996
methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109112404
1-[4-[6-(2,5-dichloroanilino)pyridazine-3-carbonyl]piperazin-1-yl]ethanone
CID 109117331
methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109111681
methyl 3-[[5-(azepane-1-carbonyl)-3-pyridinyl]amino]-4-chlorobenzoate
CID 109241274
[6-(2,5-dichloroanilino)pyridazin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 109126123
methyl 4-chloro-3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]benzoate
CID 109153479
[6-(4-chloro-2-methylanilino)pyridazin-3-yl]-piperidin-1-ylmethanone
CID 109112734
methyl 4-chloro-3-[[4-(pyrrolidine-1-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109080454
methyl 4-chloro-3-[[6-[(3-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109126986
methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109126784
methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109125728

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate (CID 109112030) is methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccc(C(=O)N3CCCC3)nn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate?
The InChIKey is CKFNWDXLXNHCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-25-17(24)11-4-5-12(18)14(10-11)19-15-7-6-13(20-21-15)16(23)22-8-2-3-9-22/h4-7,10H,2-3,8-9H2,1H3,(H,19,21).
What are the key properties of methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate?
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate has a molecular weight of 360.80 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 109112030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).