6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid

C18H18ClN5O3 — CID 175721146

IUPAC6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid
SMILESO=C(O)c1nnc(Cl)cc1Nc1ccc(N2CCN(C3CC3)CC2=O)cc1
InChIInChI=1S/C18H18ClN5O3/c19-15-9-14(17(18(26)27)22-21-15)20-11-1-3-13(4-2-11)24-8-7-23(10-16(24)25)12-5-6-12/h1-4,9,12H,5-8,10H2,(H,20,21)(H,26,27)
InChIKeyVRTIMIZCLUKXGY-UHFFFAOYSA-N
MW387.83 g/mol
LogP2.38
Rot. Bonds5

About 6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid

6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid (PubChem CID 175721146) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid
PubChem CID175721146
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid
SMILESO=C(O)c1nnc(Cl)cc1Nc1ccc(N2CCN(C3CC3)CC2=O)cc1
InChIInChI=1S/C18H18ClN5O3/c19-15-9-14(17(18(26)27)22-21-15)20-11-1-3-13(4-2-11)24-8-7-23(10-16(24)25)12-5-6-12/h1-4,9,12H,5-8,10H2,(H,20,21)(H,26,27)
InChIKeyVRTIMIZCLUKXGY-UHFFFAOYSA-N
XLogP2.38
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid
CID 175721122
4-cyclopropyl-1-(4-nitrophenyl)piperazin-2-one
CID 150208087
6-(2,6-difluorophenyl)-4-[4-(4-methyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxamide
CID 163811469
6-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]pyridazine-3-carboxylic acid
CID 175721246
methyl 2-[4-[4-(4-cyanophenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate
CID 54368816
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoic acid
CID 175395638
ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
CID 70260191
1-phenyl-4-(thiolan-3-yl)piperazin-2-one
CID 131942443
4-(oxolan-3-yl)-1-phenylpiperazin-2-one
CID 131900443
tert-butyl 4-[[2-[[2-[5-chloro-2-(tetrazol-1-yl)anilino]-2-oxoacetyl]amino]-3-[4-[4-(4-hydroxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoyl]amino]benzoate
CID 175509769
(2S)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-3-[4-[4-(4-methoxycyclohexyl)-2-oxopiperazin-1-yl]phenyl]propanoic acid
CID 164957598
1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-phenylurea
CID 110288066

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid (CID 175721146) is 6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid is O=C(O)c1nnc(Cl)cc1Nc1ccc(N2CCN(C3CC3)CC2=O)cc1.
What is the InChIKey of 6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid?
The InChIKey is VRTIMIZCLUKXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c19-15-9-14(17(18(26)27)22-21-15)20-11-1-3-13(4-2-11)24-8-7-23(10-16(24)25)12-5-6-12/h1-4,9,12H,5-8,10H2,(H,20,21)(H,26,27).
What are the key properties of 6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid?
6-chloro-4-[4-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid has a molecular weight of 387.83 g/mol, XLogP of 2.38, 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-(4-cyclopropyl-2-oxopiperazin-1-yl)anilino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 175721146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).