3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol

C12H16ClN3O2 — CID 167137807

IUPAC3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(Nc2nnc(Cl)c3c2COCC3)C1
InChIInChI=1S/C12H16ClN3O2/c1-12(17)4-7(5-12)14-11-9-6-18-3-2-8(9)10(13)15-16-11/h7,17H,2-6H2,1H3,(H,14,16)
InChIKeyNAFPTLLLRPVBLI-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.53
Rot. Bonds2

About 3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol

3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol (PubChem CID 167137807) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol
PubChem CID167137807
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol
SMILESCC1(O)CC(Nc2nnc(Cl)c3c2COCC3)C1
InChIInChI=1S/C12H16ClN3O2/c1-12(17)4-7(5-12)14-11-9-6-18-3-2-8(9)10(13)15-16-11/h7,17H,2-6H2,1H3,(H,14,16)
InChIKeyNAFPTLLLRPVBLI-UHFFFAOYSA-N
XLogP1.53
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol (CID 167137807) is 3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol is CC1(O)CC(Nc2nnc(Cl)c3c2COCC3)C1.
What is the InChIKey of 3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol?
The InChIKey is NAFPTLLLRPVBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-12(17)4-7(5-12)14-11-9-6-18-3-2-8(9)10(13)15-16-11/h7,17H,2-6H2,1H3,(H,14,16).
What are the key properties of 3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol?
3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol has a molecular weight of 269.73 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-chloro-7,8-dihydro-5H-pyrano[3,4-d]pyridazin-4-yl)amino]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 167137807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).