2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid

C22H25N5O4 — CID 67011572

IUPAC2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid
SMILESCCN(C(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(=O)O)CC2)nn1)C1CC1
InChIInChI=1S/C22H25N5O4/c1-2-27(15-7-8-15)21(29)18-9-10-19(24-23-18)25-11-13-26(14-12-25)20(28)16-5-3-4-6-17(16)22(30)31/h3-6,9-10,15H,2,7-8,11-14H2,1H3,(H,30,31)
InChIKeyFTNISCUGDKJNQT-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.76
Rot. Bonds6

About 2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid

2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid (PubChem CID 67011572) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid
PubChem CID67011572
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid
SMILESCCN(C(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(=O)O)CC2)nn1)C1CC1
InChIInChI=1S/C22H25N5O4/c1-2-27(15-7-8-15)21(29)18-9-10-19(24-23-18)25-11-13-26(14-12-25)20(28)16-5-3-4-6-17(16)22(30)31/h3-6,9-10,15H,2,7-8,11-14H2,1H3,(H,30,31)
InChIKeyFTNISCUGDKJNQT-UHFFFAOYSA-N
XLogP1.76
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 136524921
hexanamide;6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 174505043
(2-chlorophenyl)-[4-[6-(4-ethylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121038209
N-pentyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 11698083
N-hydroxy-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 141143829
6-(4-phenylpiperazin-1-yl)-N,N-dipropylpyridazine-3-carboxamide
CID 109123102
N-heptyl-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012400
6-[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]pyridazine-3-carboxylic acid
CID 66850153
N-(2,2-difluoro-2-phenylethyl)-6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 67012136
4-cyclopropyl-1-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridazin-3-yl]butan-1-one
CID 158967495
[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109116154
N,N-dimethyl-6-(4-phenylmethoxypiperidin-1-yl)pyridazine-3-carboxamide
CID 136547748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid?
The IUPAC name of 2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid (CID 67011572) is 2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid is CCN(C(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(=O)O)CC2)nn1)C1CC1.
What is the InChIKey of 2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid?
The InChIKey is FTNISCUGDKJNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-2-27(15-7-8-15)21(29)18-9-10-19(24-23-18)25-11-13-26(14-12-25)20(28)16-5-3-4-6-17(16)22(30)31/h3-6,9-10,15H,2,7-8,11-14H2,1H3,(H,30,31).
What are the key properties of 2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid?
2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid has a molecular weight of 423.47 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[cyclopropyl(ethyl)carbamoyl]pyridazin-3-yl]piperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 67011572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).