N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide

C27H35N3O — CID 42732625

IUPACN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide
SMILESCCCCCCc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H35N3O/c1-6-7-8-9-10-21-13-15-22(16-14-21)26(31)28-25-19-24(27(3,4)5)29-30(25)23-17-11-20(2)12-18-23/h11-19H,6-10H2,1-5H3,(H,28,31)
InChIKeyRLUOVWMKDATYLW-UHFFFAOYSA-N
MW417.60 g/mol
LogP6.85
Rot. Bonds8

About N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide (PubChem CID 42732625) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide
PubChem CID42732625
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC NameN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide
SMILESCCCCCCc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H35N3O/c1-6-7-8-9-10-21-13-15-22(16-14-21)26(31)28-25-19-24(27(3,4)5)29-30(25)23-17-11-20(2)12-18-23/h11-19H,6-10H2,1-5H3,(H,28,31)
InChIKeyRLUOVWMKDATYLW-UHFFFAOYSA-N
XLogP6.85
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-ethylbenzamide
CID 42732616
4-butyl-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]benzamide
CID 42730573
N-butyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-4-pentylbenzamide
CID 4216357
3-bromo-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-methylbenzamide
CID 11750662
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)octanamide
CID 4214119
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-methyl-4-propylbenzamide
CID 165142734
N-[(2S)-1-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-hexylbenzamide
CID 98402824
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 42733561
N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-pentylbenzamide
CID 5140232
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3660360
N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylhexanamide
CID 42733287

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide?
The IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide (CID 42732625) is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide is CCCCCCc1ccc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide?
The InChIKey is RLUOVWMKDATYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-6-7-8-9-10-21-13-15-22(16-14-21)26(31)28-25-19-24(27(3,4)5)29-30(25)23-17-11-20(2)12-18-23/h11-19H,6-10H2,1-5H3,(H,28,31).
What are the key properties of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide?
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide has a molecular weight of 417.60 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-4-hexylbenzamide is sourced from PubChem (CID 42732625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).