(4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide

C18H17FN4O3 — CID 98258923

IUPAC(4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(C)C(=O)[C@@H]1C(=O)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C18H17FN4O3/c1-11-16(18(25)23(2)22-11)17(24)21-10-12-3-8-15(20-9-12)26-14-6-4-13(19)5-7-14/h3-9,16H,10H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyQVOLFGPLYAKERP-INIZCTEOSA-N
MW356.36 g/mol
LogP2.09
Rot. Bonds5

About (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide

(4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 98258923) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID98258923
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name(4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(C)C(=O)[C@@H]1C(=O)NCc1ccc(Oc2ccc(F)cc2)nc1
InChIInChI=1S/C18H17FN4O3/c1-11-16(18(25)23(2)22-11)17(24)21-10-12-3-8-15(20-9-12)26-14-6-4-13(19)5-7-14/h3-9,16H,10H2,1-2H3,(H,21,24)/t16-/m0/s1
InChIKeyQVOLFGPLYAKERP-INIZCTEOSA-N
XLogP2.09
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55800742
(2S)-2-amino-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]butanamide
CID 119847800
(2S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylmorpholine-4-carboxamide
CID 94030864
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232698
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956268
1-benzylsulfonyl-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 55800492
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-(5-methylfuran-2-carbonyl)piperazine-1-carboxamide
CID 86879860
1-amino-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119847805
1-(4-fluorophenyl)sulfonyl-N-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118413639
methyl 1-[N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254239
3-(3-fluoro-4-methoxyphenyl)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]propanamide
CID 55800518
N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-4-methyl-2-(2,5,6-trimethyl-3-oxopyridazin-4-yl)-1,3-thiazole-5-carboxamide
CID 55968472

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide (CID 98258923) is (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(C)C(=O)[C@@H]1C(=O)NCc1ccc(Oc2ccc(F)cc2)nc1.
What is the InChIKey of (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is QVOLFGPLYAKERP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-11-16(18(25)23(2)22-11)17(24)21-10-12-3-8-15(20-9-12)26-14-6-4-13(19)5-7-14/h3-9,16H,10H2,1-2H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide?
(4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 356.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-1,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 98258923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).