benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate

C23H21N7O3 — CID 122292113

IUPACbenzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1
InChIInChI=1S/C23H21N7O3/c31-22(15-24-23(32)33-16-17-5-2-1-3-6-17)27-19-9-7-18(8-10-19)26-20-11-12-21(29-28-20)30-14-4-13-25-30/h1-14H,15-16H2,(H,24,32)(H,26,28)(H,27,31)
InChIKeyZDXWLVQLAKEQKF-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.27
Rot. Bonds8

About benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate

benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate (PubChem CID 122292113) has the molecular formula C23H21N7O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate
PubChem CID122292113
Molecular FormulaC23H21N7O3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Namebenzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1
InChIInChI=1S/C23H21N7O3/c31-22(15-24-23(32)33-16-17-5-2-1-3-6-17)27-19-9-7-18(8-10-19)26-20-11-12-21(29-28-20)30-14-4-13-25-30/h1-14H,15-16H2,(H,24,32)(H,26,28)(H,27,31)
InChIKeyZDXWLVQLAKEQKF-UHFFFAOYSA-N
XLogP3.27
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[2-oxo-2-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]carbamate
CID 122292820
2-phenoxy-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]acetamide
CID 70702527
N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2-pyrrol-1-ylacetamide
CID 122292130
3,3,3-trifluoro-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]propanamide
CID 122292138
benzyl N-[2-oxo-2-[4-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]anilino]ethyl]carbamate
CID 122316030
benzyl N-[2-oxo-2-[(2-pyrazol-1-yl-4-pyridinyl)methylamino]ethyl]carbamate
CID 154775336
N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122292140
2,2-dimethyl-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]propanamide
CID 70702543
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
benzyl N-[2-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]anilino]-2-oxoethyl]carbamate
CID 122295713
2-(2-chloro-6-fluorophenyl)-N-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]phenyl]acetamide
CID 122292158
chloromethyl 4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]benzoate
CID 70183843

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate (CID 122292113) is benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1.
What is the InChIKey of benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate?
The InChIKey is ZDXWLVQLAKEQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O3/c31-22(15-24-23(32)33-16-17-5-2-1-3-6-17)27-19-9-7-18(8-10-19)26-20-11-12-21(29-28-20)30-14-4-13-25-30/h1-14H,15-16H2,(H,24,32)(H,26,28)(H,27,31).
What are the key properties of benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate?
benzyl N-[2-oxo-2-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate has a molecular weight of 443.47 g/mol, XLogP of 3.27, 8 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-[4-[(6-pyrazol-1-ylpyridazin-3-yl)amino]anilino]ethyl]carbamate is sourced from PubChem (CID 122292113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).