N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide

C13H17ClN4O3 — CID 108561735

IUPACN-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC(Cl)C(=O)N1CCC(NC(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C13H17ClN4O3/c1-8(14)13(21)18-6-4-9(5-7-18)15-12(20)10-2-3-11(19)17-16-10/h2-3,8-9H,4-7H2,1H3,(H,15,20)(H,17,19)
InChIKeyROSCYJGEZSQKNJ-UHFFFAOYSA-N
MW312.76 g/mol
LogP0.12
Rot. Bonds3

About N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide

N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide (PubChem CID 108561735) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
PubChem CID108561735
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC NameN-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
SMILESCC(Cl)C(=O)N1CCC(NC(=O)c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C13H17ClN4O3/c1-8(14)13(21)18-6-4-9(5-7-18)15-12(20)10-2-3-11(19)17-16-10/h2-3,8-9H,4-7H2,1H3,(H,15,20)(H,17,19)
InChIKeyROSCYJGEZSQKNJ-UHFFFAOYSA-N
XLogP0.12
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(4-chlorophenoxy)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108555019
N-[1-(4-fluorobenzoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 110820443
4-fluoro-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]benzamide
CID 32506646
N-[1-(2-cyanoacetyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108554971
N-[1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108555061
4-bromo-N-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-4-yl]benzamide
CID 108550523
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108554976
N-[1-(2-chloropropanoyl)piperidin-4-yl]pyridine-4-carboxamide
CID 108562448
6-oxo-N-(1-phenylpiperidin-4-yl)-1H-pyridazine-3-carboxamide
CID 110745882
6-oxo-N-(1-propylsulfonylpiperidin-4-yl)-1H-pyridazine-3-carboxamide
CID 46456038
N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108561707
N-(1,1-dioxothian-4-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 113223754

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The IUPAC name of N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide (CID 108561735) is N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide.
What is the SMILES notation for N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The canonical SMILES for N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide is CC(Cl)C(=O)N1CCC(NC(=O)c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
The InChIKey is ROSCYJGEZSQKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-8(14)13(21)18-6-4-9(5-7-18)15-12(20)10-2-3-11(19)17-16-10/h2-3,8-9H,4-7H2,1H3,(H,15,20)(H,17,19).
What are the key properties of N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide?
N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide has a molecular weight of 312.76 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloropropanoyl)piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 108561735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).