2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid

C13H18ClN3O5 — CID 162728143

IUPAC2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid
SMILESCN(Cc1c(Cl)cnn(CC(=O)O)c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18ClN3O5/c1-13(2,3)22-12(21)16(4)6-8-9(14)5-15-17(11(8)20)7-10(18)19/h5H,6-7H2,1-4H3,(H,18,19)
InChIKeyKTCVTAMWKSPJCH-UHFFFAOYSA-N
MW331.76 g/mol
LogP1.35
Rot. Bonds4

About 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid

2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid (PubChem CID 162728143) has the molecular formula C13H18ClN3O5 and a molecular weight of 331.76 g/mol. Its IUPAC name is 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid
PubChem CID162728143
Molecular FormulaC13H18ClN3O5
Molecular Weight331.76 g/mol
Exact Mass331.09
IUPAC Name2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid
SMILESCN(Cc1c(Cl)cnn(CC(=O)O)c1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H18ClN3O5/c1-13(2,3)22-12(21)16(4)6-8-9(14)5-15-17(11(8)20)7-10(18)19/h5H,6-7H2,1-4H3,(H,18,19)
InChIKeyKTCVTAMWKSPJCH-UHFFFAOYSA-N
XLogP1.35
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid with MolForge

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Related Compounds

tert-butyl N-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)methyl]-N-methylcarbamate
CID 164902732
2-[4-chloro-6-oxo-5-[(E)-prop-1-enyl]pyridazin-1-yl]acetic acid
CID 162727245
methyl 2-[4-chloro-5-(hydroxymethyl)-6-oxopyridazin-1-yl]acetate
CID 162727923
tert-butyl N-[(6-chloro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133058135
tert-butyl N-[[4-(1-benzyl-5-oxo-1,2,4-triazol-4-yl)phenyl]methyl]-N-methylcarbamate
CID 11574755
1-benzyl-4-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrazole-3-carboxylic acid
CID 177335548
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-[[10-(hydroxymethyl)anthracen-9-yl]methyl]-N-methylcarbamate
CID 86591329
2-[5-[[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]tetrazol-1-yl]acetic acid
CID 135344240
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide
CID 8862514
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
tert-butyl N-[(5-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133059742

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid (CID 162728143) is 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid is CN(Cc1c(Cl)cnn(CC(=O)O)c1=O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is KTCVTAMWKSPJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O5/c1-13(2,3)22-12(21)16(4)6-8-9(14)5-15-17(11(8)20)7-10(18)19/h5H,6-7H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid?
2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 331.76 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 162728143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).