4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid

C13H14ClN5O2 — CID 87561009

IUPAC4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1c1nnc(Cl)c2ccncc12
InChIInChI=1S/C13H14ClN5O2/c1-8-7-18(13(20)21)4-5-19(8)12-10-6-15-3-2-9(10)11(14)16-17-12/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)
InChIKeyBMSIOACLDHYOIJ-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.87
Rot. Bonds1

About 4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid

4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 87561009) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid
PubChem CID87561009
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCN1c1nnc(Cl)c2ccncc12
InChIInChI=1S/C13H14ClN5O2/c1-8-7-18(13(20)21)4-5-19(8)12-10-6-15-3-2-9(10)11(14)16-17-12/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)
InChIKeyBMSIOACLDHYOIJ-UHFFFAOYSA-N
XLogP1.87
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid (CID 87561009) is 4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid is CC1CN(C(=O)O)CCN1c1nnc(Cl)c2ccncc12.
What is the InChIKey of 4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is BMSIOACLDHYOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2/c1-8-7-18(13(20)21)4-5-19(8)12-10-6-15-3-2-9(10)11(14)16-17-12/h2-3,6,8H,4-5,7H2,1H3,(H,20,21).
What are the key properties of 4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid?
4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 307.74 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 87561009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).