tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid

C24H25N7O3 — CID 67321539

IUPACtert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(N(C(=O)O)C(C)(C)C)cn4)c3)n2)cn1
InChIInChI=1S/C24H25N7O3/c1-24(2,3)31(23(33)34)18-12-25-22(26-13-18)17-7-5-6-16(10-17)11-20-21(32)8-9-30(28-20)19-14-27-29(4)15-19/h5-10,12-15H,11H2,1-4H3,(H,33,34)
InChIKeyDSHANSLILULGNZ-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid

tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid (PubChem CID 67321539) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid
PubChem CID67321539
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Nametert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(N(C(=O)O)C(C)(C)C)cn4)c3)n2)cn1
InChIInChI=1S/C24H25N7O3/c1-24(2,3)31(23(33)34)18-12-25-22(26-13-18)17-7-5-6-16(10-17)11-20-21(32)8-9-30(28-20)19-14-27-29(4)15-19/h5-10,12-15H,11H2,1-4H3,(H,33,34)
InChIKeyDSHANSLILULGNZ-UHFFFAOYSA-N
XLogP3.30
TPSA119.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid (CID 67321539) is tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid is Cn1cc(-n2ccc(=O)c(Cc3cccc(-c4ncc(N(C(=O)O)C(C)(C)C)cn4)c3)n2)cn1.
What is the InChIKey of tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid?
The InChIKey is DSHANSLILULGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-24(2,3)31(23(33)34)18-12-25-22(26-13-18)17-7-5-6-16(10-17)11-20-21(32)8-9-30(28-20)19-14-27-29(4)15-19/h5-10,12-15H,11H2,1-4H3,(H,33,34).
What are the key properties of tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid?
tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid has a molecular weight of 459.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 67321539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).