1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one

C19H29N3O — CID 110823818

IUPAC1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one
SMILESCCCCCCCCNc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H29N3O/c1-4-5-6-7-8-12-15-20-18-16(2)21(3)22(19(18)23)17-13-10-9-11-14-17/h9-11,13-14,20H,4-8,12,15H2,1-3H3
InChIKeyOJGBCMQLRSQVPO-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.26
Rot. Bonds9

About 1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one

1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one (PubChem CID 110823818) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one
PubChem CID110823818
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one
SMILESCCCCCCCCNc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C19H29N3O/c1-4-5-6-7-8-12-15-20-18-16(2)21(3)22(19(18)23)17-13-10-9-11-14-17/h9-11,13-14,20H,4-8,12,15H2,1-3H3
InChIKeyOJGBCMQLRSQVPO-UHFFFAOYSA-N
XLogP4.26
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
CID 19145
1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one
CID 4962939
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methyl hydrogen sulfite
CID 72714235
CID 175754430
CID 175754430
2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide
CID 110839502
butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium
CID 2059295
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylbenzenesulfonamide
CID 2862939
4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110823611
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one (CID 110823818) is 1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one is CCCCCCCCNc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one?
The InChIKey is OJGBCMQLRSQVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-4-5-6-7-8-12-15-20-18-16(2)21(3)22(19(18)23)17-13-10-9-11-14-17/h9-11,13-14,20H,4-8,12,15H2,1-3H3.
What are the key properties of 1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one?
1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one has a molecular weight of 315.46 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one is sourced from PubChem (CID 110823818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).