4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one

C12H18ClN3O2 — CID 114440791

IUPAC4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC2(CO)CC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O2/c1-8(2)16-11(18)10(13)9(5-15-16)14-6-12(7-17)3-4-12/h5,8,14,17H,3-4,6-7H2,1-2H3
InChIKeyBHRAPBRIHBKUCM-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.66
Rot. Bonds5

About 4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114440791) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114440791
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC2(CO)CC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O2/c1-8(2)16-11(18)10(13)9(5-15-16)14-6-12(7-17)3-4-12/h5,8,14,17H,3-4,6-7H2,1-2H3
InChIKeyBHRAPBRIHBKUCM-UHFFFAOYSA-N
XLogP1.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440727
4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106102296
4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114437206
4-chloro-2-ethyl-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridazin-3-one
CID 114441321
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439346
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233
4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106148961
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
5-[(2-amino-2-ethylbutyl)amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114446774
5-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1H-pyridazin-6-one
CID 79479518

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one (CID 114440791) is 4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCC2(CO)CC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is BHRAPBRIHBKUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8(2)16-11(18)10(13)9(5-15-16)14-6-12(7-17)3-4-12/h5,8,14,17H,3-4,6-7H2,1-2H3.
What are the key properties of 4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 271.75 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114440791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).