N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide

C18H21N7O4 — CID 71790840

IUPACN-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
SMILESCc1cc(C)n(-c2ccc(=O)n(CCNC(=O)CCn3ccc(=O)[nH]c3=O)n2)n1
InChIInChI=1S/C18H21N7O4/c1-12-11-13(2)25(21-12)14-3-4-17(28)24(22-14)10-7-19-15(26)5-8-23-9-6-16(27)20-18(23)29/h3-4,6,9,11H,5,7-8,10H2,1-2H3,(H,19,26)(H,20,27,29)
InChIKeyHEQFBHOPLSLLDU-UHFFFAOYSA-N
MW399.41 g/mol
LogP-0.90
Rot. Bonds7

About N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide

N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide (PubChem CID 71790840) has the molecular formula C18H21N7O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
PubChem CID71790840
Molecular FormulaC18H21N7O4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC NameN-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
SMILESCc1cc(C)n(-c2ccc(=O)n(CCNC(=O)CCn3ccc(=O)[nH]c3=O)n2)n1
InChIInChI=1S/C18H21N7O4/c1-12-11-13(2)25(21-12)14-3-4-17(28)24(22-14)10-7-19-15(26)5-8-23-9-6-16(27)20-18(23)29/h3-4,6,9,11H,5,7-8,10H2,1-2H3,(H,19,26)(H,20,27,29)
InChIKeyHEQFBHOPLSLLDU-UHFFFAOYSA-N
XLogP-0.90
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The IUPAC name of N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide (CID 71790840) is N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide.
What is the SMILES notation for N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The canonical SMILES for N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide is Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)CCn3ccc(=O)[nH]c3=O)n2)n1.
What is the InChIKey of N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
The InChIKey is HEQFBHOPLSLLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O4/c1-12-11-13(2)25(21-12)14-3-4-17(28)24(22-14)10-7-19-15(26)5-8-23-9-6-16(27)20-18(23)29/h3-4,6,9,11H,5,7-8,10H2,1-2H3,(H,19,26)(H,20,27,29).
What are the key properties of N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide?
N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide has a molecular weight of 399.41 g/mol, XLogP of -0.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide is sourced from PubChem (CID 71790840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).