methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate

C11H13ClN6O3 — CID 114446280

IUPACmethyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2cn[nH]c2N)c(Cl)c1=O
InChIInChI=1S/C11H13ClN6O3/c1-21-8(19)5-18-11(20)9(12)7(4-16-18)14-2-6-3-15-17-10(6)13/h3-4,14H,2,5H2,1H3,(H3,13,15,17)
InChIKeySCLXGSYBVLXNMY-UHFFFAOYSA-N
MW312.72 g/mol
LogP-0.01
Rot. Bonds5

About methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate

methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate (PubChem CID 114446280) has the molecular formula C11H13ClN6O3 and a molecular weight of 312.72 g/mol. Its IUPAC name is methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
PubChem CID114446280
Molecular FormulaC11H13ClN6O3
Molecular Weight312.72 g/mol
Exact Mass312.07
IUPAC Namemethyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1ncc(NCc2cn[nH]c2N)c(Cl)c1=O
InChIInChI=1S/C11H13ClN6O3/c1-21-8(19)5-18-11(20)9(12)7(4-16-18)14-2-6-3-15-17-10(6)13/h3-4,14H,2,5H2,1H3,(H3,13,15,17)
InChIKeySCLXGSYBVLXNMY-UHFFFAOYSA-N
XLogP-0.01
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate with MolForge

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Related Compounds

5-[(5-amino-1H-pyrazol-4-yl)methylamino]-4-chloro-2-(2-hydroxyethyl)pyridazin-3-one
CID 114446303
methyl 2-[5-chloro-6-oxo-4-(1H-1,2,4-triazol-5-ylmethylamino)pyridazin-1-yl]acetate
CID 114434210
methyl 2-[5-chloro-6-oxo-4-[2-(1H-1,2,4-triazol-5-yl)ethylamino]pyridazin-1-yl]acetate
CID 114438844
methyl 2-[4-(but-2-ynylamino)-5-chloro-6-oxopyridazin-1-yl]acetate
CID 114441921
methyl 2-[5-chloro-4-(1,2-oxazol-3-ylmethylamino)-6-oxopyridazin-1-yl]acetate
CID 114440597
methyl 2-[5-chloro-4-[2-[ethyl(methyl)amino]ethylamino]-6-oxopyridazin-1-yl]acetate
CID 114437296
methyl 2-[5-chloro-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-6-oxopyridazin-1-yl]acetate
CID 114434598
methyl 2-[5-chloro-6-oxo-4-(pent-3-ynylamino)pyridazin-1-yl]acetate
CID 114443475
methyl 2-[5-chloro-4-[3-(ethylamino)propylamino]-6-oxopyridazin-1-yl]acetate
CID 114444116
methyl 2-[5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-6-oxopyridazin-1-yl]acetate
CID 107851333
methyl 2-[5-chloro-4-(4-hydroxypentylamino)-6-oxopyridazin-1-yl]acetate
CID 106136759
methyl 2-[5-chloro-4-[3-(2-hydroxyethoxy)propylamino]-6-oxopyridazin-1-yl]acetate
CID 106311103

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate (CID 114446280) is methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1ncc(NCc2cn[nH]c2N)c(Cl)c1=O.
What is the InChIKey of methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate?
The InChIKey is SCLXGSYBVLXNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O3/c1-21-8(19)5-18-11(20)9(12)7(4-16-18)14-2-6-3-15-17-10(6)13/h3-4,14H,2,5H2,1H3,(H3,13,15,17).
What are the key properties of methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate?
methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate has a molecular weight of 312.72 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5-amino-1H-pyrazol-4-yl)methylamino]-5-chloro-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 114446280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).