benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate

C19H21N7O3 — CID 122292820

IUPACbenzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCCNc1ccc(-n2cccn2)nn1
InChIInChI=1S/C19H21N7O3/c27-18(13-22-19(28)29-14-15-5-2-1-3-6-15)21-11-10-20-16-7-8-17(25-24-16)26-12-4-9-23-26/h1-9,12H,10-11,13-14H2,(H,20,24)(H,21,27)(H,22,28)
InChIKeyJROQVTJAGZUBGM-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.12
Rot. Bonds9

About benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate

benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate (PubChem CID 122292820) has the molecular formula C19H21N7O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate
PubChem CID122292820
Molecular FormulaC19H21N7O3
Molecular Weight395.42 g/mol
Exact Mass395.17
IUPAC Namebenzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NCCNc1ccc(-n2cccn2)nn1
InChIInChI=1S/C19H21N7O3/c27-18(13-22-19(28)29-14-15-5-2-1-3-6-15)21-11-10-20-16-7-8-17(25-24-16)26-12-4-9-23-26/h1-9,12H,10-11,13-14H2,(H,20,24)(H,21,27)(H,22,28)
InChIKeyJROQVTJAGZUBGM-UHFFFAOYSA-N
XLogP1.12
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate
CID 122292113
benzyl N-[2-oxo-2-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]ethyl]carbamate
CID 154775336
benzyl N-[2-oxo-2-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethylamino]ethyl]carbamate
CID 122308248
3-(3-chlorophenyl)-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]propanamide
CID 122292804
3-(3-methylphenyl)-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]propanamide
CID 122292805
2-ethyl-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]butanamide
CID 16654552
2-[methyl(methylsulfonyl)amino]-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122292782
benzyl N-[2-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 122350841
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
3-bromo-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 56699820
(E)-3-(2-methylphenyl)-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]prop-2-enamide
CID 122292858
1-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 122292701

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate (CID 122292820) is benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NCCNc1ccc(-n2cccn2)nn1.
What is the InChIKey of benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate?
The InChIKey is JROQVTJAGZUBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O3/c27-18(13-22-19(28)29-14-15-5-2-1-3-6-15)21-11-10-20-16-7-8-17(25-24-16)26-12-4-9-23-26/h1-9,12H,10-11,13-14H2,(H,20,24)(H,21,27)(H,22,28).
What are the key properties of benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate?
benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate has a molecular weight of 395.42 g/mol, XLogP of 1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate is sourced from PubChem (CID 122292820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).