2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C21H26N6O3 — CID 70871374

IUPAC2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(Cc2nn(-c3cnn(CCN)c3)ccc2=O)c1
InChIInChI=1S/C21H26N6O3/c1-15(2)14-30-21(29)24-17-5-3-4-16(10-17)11-19-20(28)6-8-27(25-19)18-12-23-26(13-18)9-7-22/h3-6,8,10,12-13,15H,7,9,11,14,22H2,1-2H3,(H,24,29)
InChIKeyOQFYPWZCCIEVGF-UHFFFAOYSA-N
MW410.48 g/mol
LogP2.18
Rot. Bonds8

About 2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871374) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871374
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(Cc2nn(-c3cnn(CCN)c3)ccc2=O)c1
InChIInChI=1S/C21H26N6O3/c1-15(2)14-30-21(29)24-17-5-3-4-16(10-17)11-19-20(28)6-8-27(25-19)18-12-23-26(13-18)9-7-22/h3-6,8,10,12-13,15H,7,9,11,14,22H2,1-2H3,(H,24,29)
InChIKeyOQFYPWZCCIEVGF-UHFFFAOYSA-N
XLogP2.18
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-cyclohexyloxyethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 67341025
oxetan-2-ylmethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871612
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871546
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-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid
CID 70871798
propyl N-[3-[(4-oxo-1-pyridin-3-ylpyridazin-3-yl)methyl]phenyl]carbamate
CID 53307115
2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate
CID 123220446
tert-butyl 4-[[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamoyloxy]piperidine-1-carboxylate
CID 149433946
[3-(dimethylamino)-3-oxopropyl] N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871665
2-(2-oxopyrrolidin-1-yl)ethyl N-[3-[[4-oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamate
CID 70871607
2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
CID 67338909
2-methoxyethyl N-[3-[[1-(3-chloro-5-fluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
CID 70871668

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70871374) is 2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is CC(C)COC(=O)Nc1cccc(Cc2nn(-c3cnn(CCN)c3)ccc2=O)c1.
What is the InChIKey of 2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is OQFYPWZCCIEVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-15(2)14-30-21(29)24-17-5-3-4-16(10-17)11-19-20(28)6-8-27(25-19)18-12-23-26(13-18)9-7-22/h3-6,8,10,12-13,15H,7,9,11,14,22H2,1-2H3,(H,24,29).
What are the key properties of 2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 410.48 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[[1-[1-(2-aminoethyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).