2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid

C26H27N5O3 — CID 67340235

IUPAC2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESCC(C)CN(C(=O)O)c1cccc(Cc2nn(-c3cccc(-c4cnn(C)c4)c3)ccc2=O)c1
InChIInChI=1S/C26H27N5O3/c1-18(2)16-30(26(33)34)22-8-4-6-19(12-22)13-24-25(32)10-11-31(28-24)23-9-5-7-20(14-23)21-15-27-29(3)17-21/h4-12,14-15,17-18H,13,16H2,1-3H3,(H,33,34)
InChIKeyJDJFLWSPGJDTHC-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.36
Rot. Bonds7

About 2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid

2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid (PubChem CID 67340235) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
PubChem CID67340235
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESCC(C)CN(C(=O)O)c1cccc(Cc2nn(-c3cccc(-c4cnn(C)c4)c3)ccc2=O)c1
InChIInChI=1S/C26H27N5O3/c1-18(2)16-30(26(33)34)22-8-4-6-19(12-22)13-24-25(32)10-11-31(28-24)23-9-5-7-20(14-23)21-15-27-29(3)17-21/h4-12,14-15,17-18H,13,16H2,1-3H3,(H,33,34)
InChIKeyJDJFLWSPGJDTHC-UHFFFAOYSA-N
XLogP4.36
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The IUPAC name of 2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid (CID 67340235) is 2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for 2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for 2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid is CC(C)CN(C(=O)O)c1cccc(Cc2nn(-c3cccc(-c4cnn(C)c4)c3)ccc2=O)c1.
What is the InChIKey of 2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The InChIKey is JDJFLWSPGJDTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-18(2)16-30(26(33)34)22-8-4-6-19(12-22)13-24-25(32)10-11-31(28-24)23-9-5-7-20(14-23)21-15-27-29(3)17-21/h4-12,14-15,17-18H,13,16H2,1-3H3,(H,33,34).
What are the key properties of 2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid has a molecular weight of 457.53 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl-[3-[[1-[3-(1-methylpyrazol-4-yl)phenyl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 67340235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).