6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide

C16H17ClN4O2 — CID 99857964

IUPAC6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide
SMILESNC(=O)c1ccc(N2CCC[C@H](Oc3ccccc3Cl)C2)nn1
InChIInChI=1S/C16H17ClN4O2/c17-12-5-1-2-6-14(12)23-11-4-3-9-21(10-11)15-8-7-13(16(18)22)19-20-15/h1-2,5-8,11H,3-4,9-10H2,(H2,18,22)/t11-/m0/s1
InChIKeyWTBUVQWUFHMEKE-NSHDSACASA-N
MW332.79 g/mol
LogP2.28
Rot. Bonds4

About 6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide

6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 99857964) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide
PubChem CID99857964
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide
SMILESNC(=O)c1ccc(N2CCC[C@H](Oc3ccccc3Cl)C2)nn1
InChIInChI=1S/C16H17ClN4O2/c17-12-5-1-2-6-14(12)23-11-4-3-9-21(10-11)15-8-7-13(16(18)22)19-20-15/h1-2,5-8,11H,3-4,9-10H2,(H2,18,22)/t11-/m0/s1
InChIKeyWTBUVQWUFHMEKE-NSHDSACASA-N
XLogP2.28
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of 6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide (CID 99857964) is 6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for 6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide is NC(=O)c1ccc(N2CCC[C@H](Oc3ccccc3Cl)C2)nn1.
What is the InChIKey of 6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is WTBUVQWUFHMEKE-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN4O2/c17-12-5-1-2-6-14(12)23-11-4-3-9-21(10-11)15-8-7-13(16(18)22)19-20-15/h1-2,5-8,11H,3-4,9-10H2,(H2,18,22)/t11-/m0/s1.
What are the key properties of 6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide?
6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 332.79 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(2-chlorophenoxy)piperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 99857964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).