N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide

C21H19N7O2 — CID 67325997

IUPACN-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C21H19N7O2/c1-22-21(30)16-10-23-20(24-11-16)15-5-3-4-14(8-15)9-18-19(29)6-7-28(26-18)17-12-25-27(2)13-17/h3-8,10-13H,9H2,1-2H3,(H,22,30)
InChIKeyLLGPKESQDFXNBQ-UHFFFAOYSA-N
MW401.43 g/mol
LogP1.37
Rot. Bonds5

About N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide

N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide (PubChem CID 67325997) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
PubChem CID67325997
Molecular FormulaC21H19N7O2
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC NameN-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1
InChIInChI=1S/C21H19N7O2/c1-22-21(30)16-10-23-20(24-11-16)15-5-3-4-14(8-15)9-18-19(29)6-7-28(26-18)17-12-25-27(2)13-17/h3-8,10-13H,9H2,1-2H3,(H,22,30)
InChIKeyLLGPKESQDFXNBQ-UHFFFAOYSA-N
XLogP1.37
TPSA107.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide?
The IUPAC name of N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide (CID 67325997) is N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide is CNC(=O)c1cnc(-c2cccc(Cc3nn(-c4cnn(C)c4)ccc3=O)c2)nc1.
What is the InChIKey of N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide?
The InChIKey is LLGPKESQDFXNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c1-22-21(30)16-10-23-20(24-11-16)15-5-3-4-14(8-15)9-18-19(29)6-7-28(26-18)17-12-25-27(2)13-17/h3-8,10-13H,9H2,1-2H3,(H,22,30).
What are the key properties of N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide?
N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 67325997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).