6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

C19H18ClN5O4 — CID 155351363

IUPAC6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCn1cc(-n2nc(-c3ccc(Cl)cc3)cc(C(=O)N[C@@H]3COCC3O)c2=O)cn1
InChIInChI=1S/C19H18ClN5O4/c1-24-8-13(7-21-24)25-19(28)14(18(27)22-16-9-29-10-17(16)26)6-15(23-25)11-2-4-12(20)5-3-11/h2-8,16-17,26H,9-10H2,1H3,(H,22,27)/t16-,17?/m1/s1
InChIKeyROUBEOGENDEXEV-TZHYSIJRSA-N
MW415.84 g/mol
LogP0.78
Rot. Bonds4

About 6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide

6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (PubChem CID 155351363) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
PubChem CID155351363
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC Name6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
SMILESCn1cc(-n2nc(-c3ccc(Cl)cc3)cc(C(=O)N[C@@H]3COCC3O)c2=O)cn1
InChIInChI=1S/C19H18ClN5O4/c1-24-8-13(7-21-24)25-19(28)14(18(27)22-16-9-29-10-17(16)26)6-15(23-25)11-2-4-12(20)5-3-11/h2-8,16-17,26H,9-10H2,1H3,(H,22,27)/t16-,17?/m1/s1
InChIKeyROUBEOGENDEXEV-TZHYSIJRSA-N
XLogP0.78
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide (CID 155351363) is 6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is Cn1cc(-n2nc(-c3ccc(Cl)cc3)cc(C(=O)N[C@@H]3COCC3O)c2=O)cn1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
The InChIKey is ROUBEOGENDEXEV-TZHYSIJRSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c1-24-8-13(7-21-24)25-19(28)14(18(27)22-16-9-29-10-17(16)26)6-15(23-25)11-2-4-12(20)5-3-11/h2-8,16-17,26H,9-10H2,1H3,(H,22,27)/t16-,17?/m1/s1.
What are the key properties of 6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide?
6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide has a molecular weight of 415.84 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[(3R)-4-hydroxyoxolan-3-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 155351363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).