[(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid

C17H20N4O2 — CID 67136659

IUPAC[(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid
SMILESO=C(O)NC(c1ccc(-c2ccccc2)nn1)C1CCNCC1
InChIInChI=1S/C17H20N4O2/c22-17(23)19-16(13-8-10-18-11-9-13)15-7-6-14(20-21-15)12-4-2-1-3-5-12/h1-7,13,16,18-19H,8-11H2,(H,22,23)
InChIKeyPGBDDBXARVPNHR-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.45
Rot. Bonds4

About [(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid

[(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid (PubChem CID 67136659) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid.

Molecular Properties

Compound Name[(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid
PubChem CID67136659
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name[(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid
SMILESO=C(O)NC(c1ccc(-c2ccccc2)nn1)C1CCNCC1
InChIInChI=1S/C17H20N4O2/c22-17(23)19-16(13-8-10-18-11-9-13)15-7-6-14(20-21-15)12-4-2-1-3-5-12/h1-7,13,16,18-19H,8-11H2,(H,22,23)
InChIKeyPGBDDBXARVPNHR-UHFFFAOYSA-N
XLogP2.45
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid?
The IUPAC name of [(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid (CID 67136659) is [(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid.
What is the SMILES notation for [(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid?
The canonical SMILES for [(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid is O=C(O)NC(c1ccc(-c2ccccc2)nn1)C1CCNCC1.
What is the InChIKey of [(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid?
The InChIKey is PGBDDBXARVPNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-17(23)19-16(13-8-10-18-11-9-13)15-7-6-14(20-21-15)12-4-2-1-3-5-12/h1-7,13,16,18-19H,8-11H2,(H,22,23).
What are the key properties of [(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid?
[(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid has a molecular weight of 312.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-phenylpyridazin-3-yl)-piperidin-4-ylmethyl]carbamic acid is sourced from PubChem (CID 67136659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).