(4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide

C16H15N3O3 — CID 98258659

IUPAC(4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)NCc1ccco1
InChIInChI=1S/C16H15N3O3/c1-11-14(15(20)17-10-13-8-5-9-22-13)16(21)19(18-11)12-6-3-2-4-7-12/h2-9,14H,10H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyNCQRZBNYNHFKOL-AWEZNQCLSA-N
MW297.31 g/mol
LogP1.93
Rot. Bonds4

About (4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide

(4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide (PubChem CID 98258659) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is (4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
PubChem CID98258659
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name(4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)NCc1ccco1
InChIInChI=1S/C16H15N3O3/c1-11-14(15(20)17-10-13-8-5-9-22-13)16(21)19(18-11)12-6-3-2-4-7-12/h2-9,14H,10H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyNCQRZBNYNHFKOL-AWEZNQCLSA-N
XLogP1.93
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(furan-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 821635
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
N-(2-acetylphenyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 139443142
methyl 2-[4-[N-(furan-2-ylmethyl)-C-methylcarbonimidoyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetate
CID 7305613
N-(furan-2-ylmethyl)-2-[(4S)-4-methyl-2,5-dioxo-3-phenylimidazolidin-1-yl]acetamide
CID 26075366
N-(2,4-difluorophenyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 51107848
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275
1-N,2-N-bis(furan-2-ylmethyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 5237325
1-(3-chloro-4-methylphenyl)-N-(furan-2-ylmethyl)-2-oxopyrrolidine-3-carboxamide
CID 46048595
N-(furan-2-ylmethyl)-3-[[5-[(4-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 17047759

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The IUPAC name of (4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide (CID 98258659) is (4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide.
What is the SMILES notation for (4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The canonical SMILES for (4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide is CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)NCc1ccco1.
What is the InChIKey of (4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The InChIKey is NCQRZBNYNHFKOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11-14(15(20)17-10-13-8-5-9-22-13)16(21)19(18-11)12-6-3-2-4-7-12/h2-9,14H,10H2,1H3,(H,17,20)/t14-/m0/s1.
What are the key properties of (4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
(4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide has a molecular weight of 297.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 98258659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).