methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate

C16H16ClN5O3 — CID 113049545

IUPACmethyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(NC(=O)NC3CC3)nn2)c1
InChIInChI=1S/C16H16ClN5O3/c1-25-15(23)9-2-5-11(17)12(8-9)19-13-6-7-14(22-21-13)20-16(24)18-10-3-4-10/h2,5-8,10H,3-4H2,1H3,(H,19,21)(H2,18,20,22,24)
InChIKeyWIGOOTBGBVBTMI-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate

methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate (PubChem CID 113049545) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate
PubChem CID113049545
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Namemethyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(Nc2ccc(NC(=O)NC3CC3)nn2)c1
InChIInChI=1S/C16H16ClN5O3/c1-25-15(23)9-2-5-11(17)12(8-9)19-13-6-7-14(22-21-13)20-16(24)18-10-3-4-10/h2,5-8,10H,3-4H2,1H3,(H,19,21)(H2,18,20,22,24)
InChIKeyWIGOOTBGBVBTMI-UHFFFAOYSA-N
XLogP2.94
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopropyl-3-[6-(2,5-dichloroanilino)pyridazin-3-yl]urea
CID 113050834
methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109112404
methyl 3-[[6-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 113049521
methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113049534
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109112030
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 108992903
1-[6-(4-chloroanilino)pyridazin-3-yl]-3-cyclopropylurea
CID 113047575
methyl 4-chloro-3-[[6-[(3-methylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109126986
4-chloro-3-(cyclopropylcarbamoylamino)-N-methylbenzamide
CID 47223819
methyl 4-chloro-3-[[6-(2-methylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109126784
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
methyl 4-chloro-3-[[2-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112885021

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate (CID 113049545) is methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate is COC(=O)c1ccc(Cl)c(Nc2ccc(NC(=O)NC3CC3)nn2)c1.
What is the InChIKey of methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate?
The InChIKey is WIGOOTBGBVBTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c1-25-15(23)9-2-5-11(17)12(8-9)19-13-6-7-14(22-21-13)20-16(24)18-10-3-4-10/h2,5-8,10H,3-4H2,1H3,(H,19,21)(H2,18,20,22,24).
What are the key properties of methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate?
methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate has a molecular weight of 361.79 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[6-(cyclopropylcarbamoylamino)pyridazin-3-yl]amino]benzoate is sourced from PubChem (CID 113049545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).