[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid

C25H39N3O3 — CID 98522424

IUPAC[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid
SMILESCCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@H]1NC(=O)O
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22-23(26-25(30)31)24(29)28(27-22)21-18-15-14-16-19-21/h14-16,18-19,23,26H,2-13,17,20H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyPBQBQRNJJOCOKK-QHCPKHFHSA-N
MW429.61 g/mol
LogP6.51
Rot. Bonds16

About [(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid

[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid (PubChem CID 98522424) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is [(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid
PubChem CID98522424
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid
SMILESCCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@H]1NC(=O)O
InChIInChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22-23(26-25(30)31)24(29)28(27-22)21-18-15-14-16-19-21/h14-16,18-19,23,26H,2-13,17,20H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyPBQBQRNJJOCOKK-QHCPKHFHSA-N
XLogP6.51
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 5013473
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 95704899
(2-oxo-1-pentyl-3H-indol-3-yl)carbamic acid
CID 69107894
N-(4-anilino-3-dodecyl-5-oxo-1-phenylpyrazol-4-yl)acetamide
CID 23375024
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
(4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one
CID 11898558
N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 71939648
N-hexyl-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 18083745
ethyl N-(4-methyl-5-oxo-1-phenyl-4H-pyrazol-3-yl)carbamate
CID 22755148

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid?
The IUPAC name of [(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid (CID 98522424) is [(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid.
What is the SMILES notation for [(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid?
The canonical SMILES for [(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid is CCCCCCCCCCCCCCCC1=NN(c2ccccc2)C(=O)[C@H]1NC(=O)O.
What is the InChIKey of [(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid?
The InChIKey is PBQBQRNJJOCOKK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22-23(26-25(30)31)24(29)28(27-22)21-18-15-14-16-19-21/h14-16,18-19,23,26H,2-13,17,20H2,1H3,(H,30,31)/t23-/m0/s1.
What are the key properties of [(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid?
[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid has a molecular weight of 429.61 g/mol, XLogP of 6.51, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 98522424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).