[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane

C14H21ClN4O3 — CID 156750105

IUPAC[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane
SMILESCC1CCC1.NC(=O)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C9H11ClN4O3.C5H10/c10-7-6(3-12-13-8(7)15)14-2-1-5(4-14)17-9(11)16;1-5-3-2-4-5/h3,5H,1-2,4H2,(H2,11,16)(H,13,15);5H,2-4H2,1H3/t5-;/m1./s1
InChIKeyMYDJPCHEDLJNMV-NUBCRITNSA-N
MW328.80 g/mol
LogP1.90
Rot. Bonds2

About [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane

[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane (PubChem CID 156750105) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane.

Molecular Properties

Compound Name[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane
PubChem CID156750105
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Name[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane
SMILESCC1CCC1.NC(=O)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C9H11ClN4O3.C5H10/c10-7-6(3-12-13-8(7)15)14-2-1-5(4-14)17-9(11)16;1-5-3-2-4-5/h3,5H,1-2,4H2,(H2,11,16)(H,13,15);5H,2-4H2,1H3/t5-;/m1./s1
InChIKeyMYDJPCHEDLJNMV-NUBCRITNSA-N
XLogP1.90
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate
CID 156563079
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(3-aminocyclobutyl)carbamate
CID 156563066
5-chloro-4-(4-methylazepan-1-yl)-1H-pyridazin-6-one
CID 71935982
[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid
CID 156534230
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 156563150
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-cyanocyclopentyl]carbamate
CID 156563402
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[3-(2-oxoethyl)cyclobutyl]carbamate
CID 160796904
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380878
4-(3-amino-5-methylpiperidin-1-yl)-5-chloro-1H-pyridazin-6-one
CID 80747547
5-chloro-4-[(3R)-3-[[4-(2-methylpiperidin-1-yl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-1H-pyridazin-6-one
CID 164761668
[4-(cyclopropylcarbamoyl)cyclohexyl] N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 162453447
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[4-(pyridin-3-ylsulfonylamino)cyclohexyl]carbamate
CID 156563255

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane?
The IUPAC name of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane (CID 156750105) is [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane.
What is the SMILES notation for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane?
The canonical SMILES for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane is CC1CCC1.NC(=O)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.
What is the InChIKey of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane?
The InChIKey is MYDJPCHEDLJNMV-NUBCRITNSA-N. The full InChI is InChI=1S/C9H11ClN4O3.C5H10/c10-7-6(3-12-13-8(7)15)14-2-1-5(4-14)17-9(11)16;1-5-3-2-4-5/h3,5H,1-2,4H2,(H2,11,16)(H,13,15);5H,2-4H2,1H3/t5-;/m1./s1.
What are the key properties of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane?
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane has a molecular weight of 328.80 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane is sourced from PubChem (CID 156750105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).