5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one

C16H16ClN3O — CID 97055627

IUPAC5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NC[C@@H]2C[C@@]23CCc2ccccc23)c1Cl
InChIInChI=1S/C16H16ClN3O/c17-14-13(9-19-20-15(14)21)18-8-11-7-16(11)6-5-10-3-1-2-4-12(10)16/h1-4,9,11H,5-8H2,(H2,18,20,21)/t11-,16-/m0/s1
InChIKeyNHTKJRPUNDXVHX-ZBEGNZNMSA-N
MW301.78 g/mol
LogP2.74
Rot. Bonds3

About 5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one

5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one (PubChem CID 97055627) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one
PubChem CID97055627
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NC[C@@H]2C[C@@]23CCc2ccccc23)c1Cl
InChIInChI=1S/C16H16ClN3O/c17-14-13(9-19-20-15(14)21)18-8-11-7-16(11)6-5-10-3-1-2-4-12(10)16/h1-4,9,11H,5-8H2,(H2,18,20,21)/t11-,16-/m0/s1
InChIKeyNHTKJRPUNDXVHX-ZBEGNZNMSA-N
XLogP2.74
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methylamino]-1H-pyridazin-6-one
CID 94177097
N-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]-1H-pyrazole-5-carboxamide
CID 97051911
4-oxo-N-[[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]-3H-phthalazine-1-carboxamide
CID 97053263
4-oxo-N-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethyl)-3H-phthalazine-1-carboxamide
CID 86769560
N-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethyl)cyclopropanamine
CID 62712616
2-(1H-pyrazol-5-yl)-N-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methyl]acetamide
CID 97222942
5-chloro-4-[[4-(2-methylphenyl)oxan-4-yl]methylamino]-1H-pyridazin-6-one
CID 133272314
5-chloro-4-(3,4-dihydro-2H-chromen-4-ylmethylamino)-1H-pyridazin-6-one
CID 133293414
N-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylmethyl)propan-2-amine
CID 62707821
6-chloro-3-(spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylmethylamino)pyridazine-4-carboxamide
CID 133380262
5-chloro-4-[(2-hydroxycyclohexyl)methylamino]-1H-pyridazin-6-one
CID 79003228
5-chloro-4-[[1-(dimethylamino)cyclobutyl]methylamino]-1H-pyridazin-6-one
CID 105419115

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one (CID 97055627) is 5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one is O=c1[nH]ncc(NC[C@@H]2C[C@@]23CCc2ccccc23)c1Cl.
What is the InChIKey of 5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one?
The InChIKey is NHTKJRPUNDXVHX-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H16ClN3O/c17-14-13(9-19-20-15(14)21)18-8-11-7-16(11)6-5-10-3-1-2-4-12(10)16/h1-4,9,11H,5-8H2,(H2,18,20,21)/t11-,16-/m0/s1.
What are the key properties of 5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one?
5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one has a molecular weight of 301.78 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1'R,3S)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 97055627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).