3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one

C24H23N5O2 — CID 58505996

IUPAC3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one
SMILESCc1ccc(C(=O)CC2CC2)cc1-c1cc2cnnc(-c3cn[nH]c3C)c2n(C)c1=O
InChIInChI=1S/C24H23N5O2/c1-13-4-7-16(21(30)8-15-5-6-15)9-18(13)19-10-17-11-25-28-22(20-12-26-27-14(20)2)23(17)29(3)24(19)31/h4,7,9-12,15H,5-6,8H2,1-3H3,(H,26,27)
InChIKeyULMDBAYHVALBRK-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.99
Rot. Bonds5

About 3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one

3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one (PubChem CID 58505996) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one.

Molecular Properties

Compound Name3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one
PubChem CID58505996
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one
SMILESCc1ccc(C(=O)CC2CC2)cc1-c1cc2cnnc(-c3cn[nH]c3C)c2n(C)c1=O
InChIInChI=1S/C24H23N5O2/c1-13-4-7-16(21(30)8-15-5-6-15)9-18(13)19-10-17-11-25-28-22(20-12-26-27-14(20)2)23(17)29(3)24(19)31/h4,7,9-12,15H,5-6,8H2,1-3H3,(H,26,27)
InChIKeyULMDBAYHVALBRK-UHFFFAOYSA-N
XLogP3.99
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one?
The IUPAC name of 3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one (CID 58505996) is 3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one.
What is the SMILES notation for 3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one?
The canonical SMILES for 3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one is Cc1ccc(C(=O)CC2CC2)cc1-c1cc2cnnc(-c3cn[nH]c3C)c2n(C)c1=O.
What is the InChIKey of 3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one?
The InChIKey is ULMDBAYHVALBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-13-4-7-16(21(30)8-15-5-6-15)9-18(13)19-10-17-11-25-28-22(20-12-26-27-14(20)2)23(17)29(3)24(19)31/h4,7,9-12,15H,5-6,8H2,1-3H3,(H,26,27).
What are the key properties of 3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one?
3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one has a molecular weight of 413.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyclopropylacetyl)-2-methylphenyl]-1-methyl-8-(5-methyl-1H-pyrazol-4-yl)pyrido[2,3-d]pyridazin-2-one is sourced from PubChem (CID 58505996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).