N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide

C20H15ClN4O2 — CID 139521693

IUPACN-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide
SMILESC#CCn1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O
InChIInChI=1S/C20H15ClN4O2/c1-2-10-25-19(26)9-7-17(24-25)20(27)23-18-8-6-15(13-22-18)11-14-4-3-5-16(21)12-14/h1,3-9,12-13H,10-11H2,(H,22,23,27)
InChIKeyREQOTDGAGIKVPT-UHFFFAOYSA-N
MW378.82 g/mol
LogP2.77
Rot. Bonds5

About N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide

N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide (PubChem CID 139521693) has the molecular formula C20H15ClN4O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide
PubChem CID139521693
Molecular FormulaC20H15ClN4O2
Molecular Weight378.82 g/mol
Exact Mass378.09
IUPAC NameN-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide
SMILESC#CCn1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O
InChIInChI=1S/C20H15ClN4O2/c1-2-10-25-19(26)9-7-17(24-25)20(27)23-18-8-6-15(13-22-18)11-14-4-3-5-16(21)12-14/h1,3-9,12-13H,10-11H2,(H,22,23,27)
InChIKeyREQOTDGAGIKVPT-UHFFFAOYSA-N
XLogP2.77
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide?
The IUPAC name of N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide (CID 139521693) is N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide.
What is the SMILES notation for N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide?
The canonical SMILES for N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide is C#CCn1nc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)ccc1=O.
What is the InChIKey of N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide?
The InChIKey is REQOTDGAGIKVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2/c1-2-10-25-19(26)9-7-17(24-25)20(27)23-18-8-6-15(13-22-18)11-14-4-3-5-16(21)12-14/h1,3-9,12-13H,10-11H2,(H,22,23,27).
What are the key properties of N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide?
N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide has a molecular weight of 378.82 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-6-oxo-1-prop-2-ynylpyridazine-3-carboxamide is sourced from PubChem (CID 139521693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).