(3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid

C10H11Cl2N7O2 — CID 174167061

IUPAC(3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid
SMILES[N-]=[N+]=NC[C@H]1CN(C(=O)O)CCN1c1cc(Cl)nnc1Cl
InChIInChI=1S/C10H11Cl2N7O2/c11-8-3-7(9(12)16-15-8)19-2-1-18(10(20)21)5-6(19)4-14-17-13/h3,6H,1-2,4-5H2,(H,20,21)/t6-/m0/s1
InChIKeyAUXKCXJRPCHJJC-LURJTMIESA-N
MW332.15 g/mol
LogP2.26
Rot. Bonds3

About (3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid

(3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid (PubChem CID 174167061) has the molecular formula C10H11Cl2N7O2 and a molecular weight of 332.15 g/mol. Its IUPAC name is (3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid
PubChem CID174167061
Molecular FormulaC10H11Cl2N7O2
Molecular Weight332.15 g/mol
Exact Mass331.04
IUPAC Name(3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid
SMILES[N-]=[N+]=NC[C@H]1CN(C(=O)O)CCN1c1cc(Cl)nnc1Cl
InChIInChI=1S/C10H11Cl2N7O2/c11-8-3-7(9(12)16-15-8)19-2-1-18(10(20)21)5-6(19)4-14-17-13/h3,6H,1-2,4-5H2,(H,20,21)/t6-/m0/s1
InChIKeyAUXKCXJRPCHJJC-LURJTMIESA-N
XLogP2.26
TPSA118.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(azidomethyl)-4-hydroxypiperidine-1-carboxylic acid
CID 158692613
ethyl 4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylate
CID 114011878
(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 170428547
4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 66697151
3-(hydroxymethyl)-4-[2-(hydroxymethyl)-4-nitrophenyl]piperazine-1-carboxylic acid
CID 175747986
3-(3-chloro-5-methyl-6,7-dihydropyrrolo[2,3-c]pyridazin-5-yl)azetidine-1-carboxylic acid
CID 175932733
4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazine-1-carboxylic acid
CID 87561009
4-chloro-1-(3,6-dichloropyridazin-4-yl)pyrrolidin-2-one
CID 168689693
4-[6-chloro-3-methoxycarbonyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175475661
4-[3-chloro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridazin-4-yl]piperazine-1-carboxylic acid
CID 175847295
1-(3,6-dichloropyridazin-4-yl)-4-hydroxypyrrolidin-2-one
CID 168703833
(2S,4R)-2-(azidomethyl)-4-hydroxypyrrolidine-1-carboxylic acid
CID 89466591

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid (CID 174167061) is (3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid is [N-]=[N+]=NC[C@H]1CN(C(=O)O)CCN1c1cc(Cl)nnc1Cl.
What is the InChIKey of (3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is AUXKCXJRPCHJJC-LURJTMIESA-N. The full InChI is InChI=1S/C10H11Cl2N7O2/c11-8-3-7(9(12)16-15-8)19-2-1-18(10(20)21)5-6(19)4-14-17-13/h3,6H,1-2,4-5H2,(H,20,21)/t6-/m0/s1.
What are the key properties of (3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid?
(3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 332.15 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(azidomethyl)-4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 174167061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).