[(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid

C10H13ClN4O3 — CID 156534170

IUPAC[(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2cn[nH]c(=O)c2Cl)C[C@@H]1NC(=O)O
InChIInChI=1S/C10H13ClN4O3/c1-5-3-15(4-6(5)13-10(17)18)7-2-12-14-9(16)8(7)11/h2,5-6,13H,3-4H2,1H3,(H,14,16)(H,17,18)/t5-,6-/m0/s1
InChIKeyVPFJCIFRKVEWSL-WDSKDSINSA-N
MW272.69 g/mol
LogP0.52
Rot. Bonds2

About [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid

[(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid (PubChem CID 156534170) has the molecular formula C10H13ClN4O3 and a molecular weight of 272.69 g/mol. Its IUPAC name is [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid
PubChem CID156534170
Molecular FormulaC10H13ClN4O3
Molecular Weight272.69 g/mol
Exact Mass272.07
IUPAC Name[(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2cn[nH]c(=O)c2Cl)C[C@@H]1NC(=O)O
InChIInChI=1S/C10H13ClN4O3/c1-5-3-15(4-6(5)13-10(17)18)7-2-12-14-9(16)8(7)11/h2,5-6,13H,3-4H2,1H3,(H,14,16)(H,17,18)/t5-,6-/m0/s1
InChIKeyVPFJCIFRKVEWSL-WDSKDSINSA-N
XLogP0.52
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid with MolForge

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Related Compounds

4-(3-amino-5-methylpiperidin-1-yl)-5-chloro-1H-pyridazin-6-one
CID 80747547
[4-[[1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]oxycarbonylamino]cyclohexyl]carbamic acid
CID 156534230
tert-butyl N-[(3S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380878
5-chloro-4-(4-methylazepan-1-yl)-1H-pyridazin-6-one
CID 71935982
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] carbamate;methylcyclobutane
CID 156750105
[(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)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 94796058
1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-N-(6-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 47066461
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
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(3-aminocyclobutyl)carbamate
CID 156563066
5-chloro-4-[(1,3-dimethylpiperidin-4-yl)amino]-1H-pyridazin-6-one
CID 114504898
5-chloro-4-(4-phenylpiperidin-1-yl)-1H-pyridazin-6-one
CID 47151514

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid (CID 156534170) is [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid is C[C@H]1CN(c2cn[nH]c(=O)c2Cl)C[C@@H]1NC(=O)O.
What is the InChIKey of [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid?
The InChIKey is VPFJCIFRKVEWSL-WDSKDSINSA-N. The full InChI is InChI=1S/C10H13ClN4O3/c1-5-3-15(4-6(5)13-10(17)18)7-2-12-14-9(16)8(7)11/h2,5-6,13H,3-4H2,1H3,(H,14,16)(H,17,18)/t5-,6-/m0/s1.
What are the key properties of [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid?
[(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid has a molecular weight of 272.69 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)-4-methylpyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 156534170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).