(3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide

C16H18N4O2 — CID 164627831

IUPAC(3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CCN(c3cn[nH]c(=O)c3)C2)c1
InChIInChI=1S/C16H18N4O2/c1-11-3-2-4-13(7-11)18-16(22)12-5-6-20(10-12)14-8-15(21)19-17-9-14/h2-4,7-9,12H,5-6,10H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1
InChIKeyNPIFPCTXIDDGRQ-LBPRGKRZSA-N
MW298.35 g/mol
LogP1.54
Rot. Bonds3

About (3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide

(3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 164627831) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is (3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide
PubChem CID164627831
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name(3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cccc(NC(=O)[C@H]2CCN(c3cn[nH]c(=O)c3)C2)c1
InChIInChI=1S/C16H18N4O2/c1-11-3-2-4-13(7-11)18-16(22)12-5-6-20(10-12)14-8-15(21)19-17-9-14/h2-4,7-9,12H,5-6,10H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1
InChIKeyNPIFPCTXIDDGRQ-LBPRGKRZSA-N
XLogP1.54
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylphenyl)-5-oxo-N'-[(E)-phenylmethylidene]pyrrolidine-3-carbohydrazide
CID 9597669
8-[[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25002581
1-[2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]phenyl]pyrrolidine-2,5-dione
CID 25122249
4-oxo-N-phenyl-4-[2-(3-phenyl-2-propen-1-ylidene)hydrazino]butanamide
CID 1679483
N-benzyl-4-{2-[4-(dimethylamino)benzylidene]hydrazino}-4-oxobutanamide
CID 5929843
N'-[4-(diethylamino)benzylidene]-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 6894337
5-Oxo-1-p-tolyl-pyrrolidine-3-carboxylic acid (3-nitro-benzylidene)-hydrazide
CID 9591862
2-Methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]-4-propan-2-ylpyridazin-3-one
CID 156010137
4-[(2R)-but-3-en-2-yl]-2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one
CID 156017232
4-[(2S)-but-3-en-2-yl]-2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one
CID 156019381
N'-[4-(dimethylamino)benzylidene]-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 6898306
N-(2-Fluorophenyl)-2-[1-(6-oxo-1,6-dihydropyridazin-4-YL)piperidin-3-YL]acetamide
CID 91917368

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide (CID 164627831) is (3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide is Cc1cccc(NC(=O)[C@H]2CCN(c3cn[nH]c(=O)c3)C2)c1.
What is the InChIKey of (3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is NPIFPCTXIDDGRQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-11-3-2-4-13(7-11)18-16(22)12-5-6-20(10-12)14-8-15(21)19-17-9-14/h2-4,7-9,12H,5-6,10H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1.
What are the key properties of (3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide?
(3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 298.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-methylphenyl)-1-(6-oxo-1H-pyridazin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 164627831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).