methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate

C17H19ClN4O3 — CID 109111681

IUPACmethyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate
SMILESCCC(C)NC(=O)c1ccc(Nc2cc(C(=O)OC)ccc2Cl)nn1
InChIInChI=1S/C17H19ClN4O3/c1-4-10(2)19-16(23)13-7-8-15(22-21-13)20-14-9-11(17(24)25-3)5-6-12(14)18/h5-10H,4H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyMWVKSLHVTTWFSW-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.19
Rot. Bonds6

About methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate

methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate (PubChem CID 109111681) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate
PubChem CID109111681
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Namemethyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate
SMILESCCC(C)NC(=O)c1ccc(Nc2cc(C(=O)OC)ccc2Cl)nn1
InChIInChI=1S/C17H19ClN4O3/c1-4-10(2)19-16(23)13-7-8-15(22-21-13)20-14-9-11(17(24)25-3)5-6-12(14)18/h5-10H,4H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyMWVKSLHVTTWFSW-UHFFFAOYSA-N
XLogP3.19
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-6-(3,4-dichloroanilino)pyridazine-3-carboxamide
CID 109111709
methyl 4-chloro-3-[[6-(cyclopentylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109112404
methyl 4-chloro-3-[[6-(pyrrolidine-1-carbonyl)pyridazin-3-yl]amino]benzoate
CID 109112030
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-(butanoylamino)pyridazin-3-yl]amino]-4-chlorobenzoate
CID 113049521
methyl 3-[[6-[butyl(methyl)carbamoyl]pyridazin-3-yl]amino]-4-chlorobenzoate
CID 109125728
N-butan-2-yl-6-(3-chloroanilino)pyridazine-3-carboxamide
CID 109111648
methyl 3-[[6-(butan-2-ylamino)pyrimidine-4-carbonyl]amino]-4-chlorobenzoate
CID 109340717
methyl 4-chloro-3-[[6-[(3-methylbenzoyl)amino]pyridazin-3-yl]amino]benzoate
CID 113049534
6-(3-acetylanilino)-N-butan-2-ylpyridazine-3-carboxamide
CID 109111674
N-butan-2-yl-6-(3-methylanilino)pyridazine-3-carboxamide
CID 109111624

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate (CID 109111681) is methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate is CCC(C)NC(=O)c1ccc(Nc2cc(C(=O)OC)ccc2Cl)nn1.
What is the InChIKey of methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate?
The InChIKey is MWVKSLHVTTWFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-4-10(2)19-16(23)13-7-8-15(22-21-13)20-14-9-11(17(24)25-3)5-6-12(14)18/h5-10H,4H2,1-3H3,(H,19,23)(H,20,22).
What are the key properties of methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate?
methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate has a molecular weight of 362.82 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[6-(butan-2-ylcarbamoyl)pyridazin-3-yl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109111681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).