5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one

C24H22N6O2 — CID 163385301

IUPAC5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
SMILESCn1cc2cc(-n3nc4ccn(CC5CC5)c4c(-c4ccc(CO)nc4)c3=O)ccc2n1
InChIInChI=1S/C24H22N6O2/c1-28-13-17-10-19(6-7-20(17)26-28)30-24(32)22(16-4-5-18(14-31)25-11-16)23-21(27-30)8-9-29(23)12-15-2-3-15/h4-11,13,15,31H,2-3,12,14H2,1H3
InChIKeyNTDOIQYZGDLGPG-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.04
Rot. Bonds5

About 5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one

5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one (PubChem CID 163385301) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
PubChem CID163385301
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one
SMILESCn1cc2cc(-n3nc4ccn(CC5CC5)c4c(-c4ccc(CO)nc4)c3=O)ccc2n1
InChIInChI=1S/C24H22N6O2/c1-28-13-17-10-19(6-7-20(17)26-28)30-24(32)22(16-4-5-18(14-31)25-11-16)23-21(27-30)8-9-29(23)12-15-2-3-15/h4-11,13,15,31H,2-3,12,14H2,1H3
InChIKeyNTDOIQYZGDLGPG-UHFFFAOYSA-N
XLogP3.04
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
The IUPAC name of 5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one (CID 163385301) is 5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one.
What is the SMILES notation for 5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
The canonical SMILES for 5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one is Cn1cc2cc(-n3nc4ccn(CC5CC5)c4c(-c4ccc(CO)nc4)c3=O)ccc2n1.
What is the InChIKey of 5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
The InChIKey is NTDOIQYZGDLGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-28-13-17-10-19(6-7-20(17)26-28)30-24(32)22(16-4-5-18(14-31)25-11-16)23-21(27-30)8-9-29(23)12-15-2-3-15/h4-11,13,15,31H,2-3,12,14H2,1H3.
What are the key properties of 5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one?
5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one has a molecular weight of 426.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-4-[6-(hydroxymethyl)-3-pyridinyl]-2-(2-methylindazol-5-yl)pyrrolo[3,2-c]pyridazin-3-one is sourced from PubChem (CID 163385301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).