(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide

C23H23N7O3 — CID 97354779

IUPAC(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide
SMILESCc1cc(C)n(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3-c3ccc(=O)n(C)n3)n2)n1
InChIInChI=1S/C23H23N7O3/c1-14-13-15(2)29(25-14)20-10-12-22(32)30(27-20)16(3)23(33)24-18-8-6-5-7-17(18)19-9-11-21(31)28(4)26-19/h5-13,16H,1-4H3,(H,24,33)/t16-/m0/s1
InChIKeyOXARCYYGDUFVJZ-INIZCTEOSA-N
MW445.48 g/mol
LogP2.01
Rot. Bonds5

About (2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide

(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide (PubChem CID 97354779) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is (2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide
PubChem CID97354779
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide
SMILESCc1cc(C)n(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3-c3ccc(=O)n(C)n3)n2)n1
InChIInChI=1S/C23H23N7O3/c1-14-13-15(2)29(25-14)20-10-12-22(32)30(27-20)16(3)23(33)24-18-8-6-5-7-17(18)19-9-11-21(31)28(4)26-19/h5-13,16H,1-4H3,(H,24,33)/t16-/m0/s1
InChIKeyOXARCYYGDUFVJZ-INIZCTEOSA-N
XLogP2.01
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide?
The IUPAC name of (2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide (CID 97354779) is (2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide is Cc1cc(C)n(-c2ccc(=O)n([C@@H](C)C(=O)Nc3ccccc3-c3ccc(=O)n(C)n3)n2)n1.
What is the InChIKey of (2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide?
The InChIKey is OXARCYYGDUFVJZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-14-13-15(2)29(25-14)20-10-12-22(32)30(27-20)16(3)23(33)24-18-8-6-5-7-17(18)19-9-11-21(31)28(4)26-19/h5-13,16H,1-4H3,(H,24,33)/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide?
(2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide has a molecular weight of 445.48 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]propanamide is sourced from PubChem (CID 97354779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).