[3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid

C24H21N5O5 — CID 70871408

IUPAC[3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(C(=O)c2nn(-c3cnn(CCOCc4ccccc4)c3)ccc2=O)c1
InChIInChI=1S/C24H21N5O5/c30-21-9-10-29(27-22(21)23(31)18-7-4-8-19(13-18)26-24(32)33)20-14-25-28(15-20)11-12-34-16-17-5-2-1-3-6-17/h1-10,13-15,26H,11-12,16H2,(H,32,33)
InChIKeySQFNOILWYYULKQ-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.97
Rot. Bonds9

About [3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid

[3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid (PubChem CID 70871408) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is [3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid
PubChem CID70871408
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name[3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(C(=O)c2nn(-c3cnn(CCOCc4ccccc4)c3)ccc2=O)c1
InChIInChI=1S/C24H21N5O5/c30-21-9-10-29(27-22(21)23(31)18-7-4-8-19(13-18)26-24(32)33)20-14-25-28(15-20)11-12-34-16-17-5-2-1-3-6-17/h1-10,13-15,26H,11-12,16H2,(H,32,33)
InChIKeySQFNOILWYYULKQ-UHFFFAOYSA-N
XLogP2.97
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methoxy-N-methyl-4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carboxamide
CID 87364188
[3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid
CID 70871798
[3-[2-(4-oxo-1-phenylpyridazin-3-yl)ethyl]phenyl]carbamic acid
CID 67373927
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871374
3-(3-phenylmethoxypropanoylamino)benzoic acid
CID 150361696
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]urea
CID 5164506
2-cyclohexyloxyethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 67341025
3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871641
3-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 43238383
2-methyl-N-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 3404846
oxetan-2-ylmethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871612

Frequently Asked Questions

What is the IUPAC name of [3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid?
The IUPAC name of [3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid (CID 70871408) is [3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid?
The canonical SMILES for [3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid is O=C(O)Nc1cccc(C(=O)c2nn(-c3cnn(CCOCc4ccccc4)c3)ccc2=O)c1.
What is the InChIKey of [3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid?
The InChIKey is SQFNOILWYYULKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c30-21-9-10-29(27-22(21)23(31)18-7-4-8-19(13-18)26-24(32)33)20-14-25-28(15-20)11-12-34-16-17-5-2-1-3-6-17/h1-10,13-15,26H,11-12,16H2,(H,32,33).
What are the key properties of [3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid?
[3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid has a molecular weight of 459.46 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-oxo-1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]pyridazine-3-carbonyl]phenyl]carbamic acid is sourced from PubChem (CID 70871408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).