4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride

C25H33Cl5N10O5 — CID 158850415

IUPAC4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.Cl.N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.O=c1[nH]ncc(Cl)c1Cl
InChIInChI=1S/C13H19ClN4O3.C8H11ClN4O.C4H2Cl2N2O.ClH/c1-13(2,3)21-12(20)16-8-4-5-18(7-8)9-6-15-17-11(19)10(9)14;9-7-6(3-11-12-8(7)14)13-2-1-5(10)4-13;5-2-1-7-8-4(9)3(2)6;/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,19);3,5H,1-2,4,10H2,(H,12,14);1H,(H,8,9);1H/t8-;5-;;/m11../s1
InChIKeyUCKPMQOPXRPPQT-HVHAUHQJSA-N
MW730.87 g/mol
LogP2.99
Rot. Bonds3

About 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride

4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride (PubChem CID 158850415) has the molecular formula C25H33Cl5N10O5 and a molecular weight of 730.87 g/mol. Its IUPAC name is 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride.

Molecular Properties

Compound Name4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride
PubChem CID158850415
Molecular FormulaC25H33Cl5N10O5
Molecular Weight730.87 g/mol
Exact Mass728.11
IUPAC Name4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.Cl.N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.O=c1[nH]ncc(Cl)c1Cl
InChIInChI=1S/C13H19ClN4O3.C8H11ClN4O.C4H2Cl2N2O.ClH/c1-13(2,3)21-12(20)16-8-4-5-18(7-8)9-6-15-17-11(19)10(9)14;9-7-6(3-11-12-8(7)14)13-2-1-5(10)4-13;5-2-1-7-8-4(9)3(2)6;/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,19);3,5H,1-2,4,10H2,(H,12,14);1H,(H,8,9);1H/t8-;5-;;/m11../s1
InChIKeyUCKPMQOPXRPPQT-HVHAUHQJSA-N
XLogP2.99
TPSA208.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.87
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380878
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(3-aminocyclobutyl)carbamate
CID 156563066
1-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
CID 156534145
[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-[3-(2-oxoethyl)cyclobutyl]carbamate
CID 160796904
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-[(1R)-2-(1,1-difluoroethyl)cyclopentyl]carbamate
CID 156563079
tert-butyl N-[1-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 139392588
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
tert-butyl N-[(3S)-1-(5-methyl-3-pyridinyl)pyrrolidin-3-yl]carbamate;(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-amine;trihydrochloride
CID 162046922
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride?
The IUPAC name of 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride (CID 158850415) is 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride.
What is the SMILES notation for 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride?
The canonical SMILES for 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride is CC(C)(C)OC(=O)N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.Cl.N[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.O=c1[nH]ncc(Cl)c1Cl.
What is the InChIKey of 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride?
The InChIKey is UCKPMQOPXRPPQT-HVHAUHQJSA-N. The full InChI is InChI=1S/C13H19ClN4O3.C8H11ClN4O.C4H2Cl2N2O.ClH/c1-13(2,3)21-12(20)16-8-4-5-18(7-8)9-6-15-17-11(19)10(9)14;9-7-6(3-11-12-8(7)14)13-2-1-5(10)4-13;5-2-1-7-8-4(9)3(2)6;/h6,8H,4-5,7H2,1-3H3,(H,16,20)(H,17,19);3,5H,1-2,4,10H2,(H,12,14);1H,(H,8,9);1H/t8-;5-;;/m11../s1.
What are the key properties of 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride?
4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride has a molecular weight of 730.87 g/mol, XLogP of 2.99, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-1H-pyridazin-6-one;tert-butyl N-[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate;4,5-dichloro-1H-pyridazin-6-one;hydrochloride is sourced from PubChem (CID 158850415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).