[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate

C19H20ClN3O4 — CID 57486562

IUPAC[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)N1CCC(O)C1
InChIInChI=1S/C19H20ClN3O4/c1-11-3-2-4-14(12-5-6-12)17(11)27-18-15(9-16(20)21-22-18)26-19(25)23-8-7-13(24)10-23/h2-4,9,12-13,24H,5-8,10H2,1H3
InChIKeyBOHPZVCMFOEUBE-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.67
Rot. Bonds4

About [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate

[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate (PubChem CID 57486562) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate
PubChem CID57486562
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate
SMILESCc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)N1CCC(O)C1
InChIInChI=1S/C19H20ClN3O4/c1-11-3-2-4-14(12-5-6-12)17(11)27-18-15(9-16(20)21-22-18)26-19(25)23-8-7-13(24)10-23/h2-4,9,12-13,24H,5-8,10H2,1H3
InChIKeyBOHPZVCMFOEUBE-UHFFFAOYSA-N
XLogP3.67
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate (CID 57486562) is [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate is Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)N1CCC(O)C1.
What is the InChIKey of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is BOHPZVCMFOEUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-11-3-2-4-14(12-5-6-12)17(11)27-18-15(9-16(20)21-22-18)26-19(25)23-8-7-13(24)10-23/h2-4,9,12-13,24H,5-8,10H2,1H3.
What are the key properties of [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate?
[6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2-cyclopropyl-6-methylphenoxy)pyridazin-4-yl] 3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57486562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).