6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid

C17H18ClN3O4 — CID 175721246

IUPAC6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(Nc2cc(Cl)nnc2C(=O)O)cc1
InChIInChI=1S/C17H18ClN3O4/c1-17(2,3)25-14(22)8-10-4-6-11(7-5-10)19-12-9-13(18)20-21-15(12)16(23)24/h4-7,9H,8H2,1-3H3,(H,19,20)(H,23,24)
InChIKeyULPJVVPMLCTWHS-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.46
Rot. Bonds5

About 6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid

6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid (PubChem CID 175721246) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid
PubChem CID175721246
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Cc1ccc(Nc2cc(Cl)nnc2C(=O)O)cc1
InChIInChI=1S/C17H18ClN3O4/c1-17(2,3)25-14(22)8-10-4-6-11(7-5-10)19-12-9-13(18)20-21-15(12)16(23)24/h4-7,9H,8H2,1-3H3,(H,19,20)(H,23,24)
InChIKeyULPJVVPMLCTWHS-UHFFFAOYSA-N
XLogP3.46
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[4-[2-[4-[4-[2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-oxoethyl]anilino]phenyl]acetyl]phenyl]acetate
CID 160654875
6-chloro-4-[2-methoxy-3-[1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-1,2,4-triazol-3-yl]anilino]pyridazine-3-carboxylic acid
CID 170439720
tert-butyl 2-[4-[(3-amino-2-pyridinyl)amino]phenyl]acetate
CID 159451507
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylic acid
CID 175721133
tert-butyl 2-[4-[1-(hydroxyamino)ethyl]phenyl]acetate
CID 118421994
2-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetic acid
CID 69115403
(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 10803655
ethyl 2-[4-[(2-chloro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)amino]phenyl]acetate
CID 118037309
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid (CID 175721246) is 6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid is CC(C)(C)OC(=O)Cc1ccc(Nc2cc(Cl)nnc2C(=O)O)cc1.
What is the InChIKey of 6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid?
The InChIKey is ULPJVVPMLCTWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-17(2,3)25-14(22)8-10-4-6-11(7-5-10)19-12-9-13(18)20-21-15(12)16(23)24/h4-7,9H,8H2,1-3H3,(H,19,20)(H,23,24).
What are the key properties of 6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid?
6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid has a molecular weight of 363.80 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175721246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).