N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide

C18H25N3O2 — CID 108791814

IUPACN-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCCCCOCCCNC(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C18H25N3O2/c1-3-4-12-23-13-8-11-19-18(22)17-14-20-21(15(17)2)16-9-6-5-7-10-16/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,19,22)
InChIKeyRLPMBQNBYRAUPK-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.12
Rot. Bonds9

About N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide

N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide (PubChem CID 108791814) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide
PubChem CID108791814
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC NameN-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide
SMILESCCCCOCCCNC(=O)c1cnn(-c2ccccc2)c1C
InChIInChI=1S/C18H25N3O2/c1-3-4-12-23-13-8-11-19-18(22)17-14-20-21(15(17)2)16-9-6-5-7-10-16/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,19,22)
InChIKeyRLPMBQNBYRAUPK-UHFFFAOYSA-N
XLogP3.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.12
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

5-methyl-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 34317853
N-(3-butoxypropyl)-5-methyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 30767452
5-methyl-1-phenyl-N-(3-phenylsulfanylpropyl)pyrazole-4-carboxamide
CID 38769023
7-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]heptanoic acid
CID 75405746
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783
1-(4-bromophenyl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide
CID 32651721
1-(4-chlorophenyl)-5-methyl-N-[3-[(1R)-1-phenylethoxy]propyl]pyrazole-4-carboxamide
CID 30786383
N-(3-butoxypropyl)-6-oxo-1-phenylpyridazine-3-carboxamide
CID 31890180
5-methyl-N-octyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 108793376
N-(3-methoxypropyl)-2-(5-methyl-1-phenylpyrazole-4-carbonyl)pyrazolidine-1-carbothioamide
CID 3274639
N-[(2R)-2-(ethylamino)propyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 120652379
N-[3-(N-ethylanilino)propyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 39644068

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide (CID 108791814) is N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide is CCCCOCCCNC(=O)c1cnn(-c2ccccc2)c1C.
What is the InChIKey of N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is RLPMBQNBYRAUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-4-12-23-13-8-11-19-18(22)17-14-20-21(15(17)2)16-9-6-5-7-10-16/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3,(H,19,22).
What are the key properties of N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide?
N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 315.42 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-5-methyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 108791814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).