N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide

C21H23N3O2 — CID 55846230

IUPACN-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2cn[nH]c2-c2ccccc2)c1
InChIInChI=1S/C21H23N3O2/c1-2-3-12-26-18-11-7-8-16(13-18)14-22-21(25)19-15-23-24-20(19)17-9-5-4-6-10-17/h4-11,13,15H,2-3,12,14H2,1H3,(H,22,25)(H,23,24)
InChIKeyYLKFEICFMKOCDB-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.19
Rot. Bonds8

About N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide

N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide (PubChem CID 55846230) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide
PubChem CID55846230
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2cn[nH]c2-c2ccccc2)c1
InChIInChI=1S/C21H23N3O2/c1-2-3-12-26-18-11-7-8-16(13-18)14-22-21(25)19-15-23-24-20(19)17-9-5-4-6-10-17/h4-11,13,15H,2-3,12,14H2,1H3,(H,22,25)(H,23,24)
InChIKeyYLKFEICFMKOCDB-UHFFFAOYSA-N
XLogP4.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.19
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

N-[(3-methoxyphenyl)methyl]-5-(4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 71824643
5-(4-butoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824584
N-benzyl-5-(3-methylphenyl)-1H-pyrazole-4-carboxamide
CID 53490368
5-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824377
N-benzyl-5-(4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 71824647
N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60517201
5-(4-chlorophenyl)-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 60590298
methyl 2-methoxy-5-[[(5-phenyl-1H-pyrazole-4-carbonyl)amino]methyl]benzoate
CID 17415360
2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180502
N-[(4-ethoxyphenyl)methyl]-5-(4-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 71824423
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 55953672
N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86996111

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide (CID 55846230) is N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide is CCCCOc1cccc(CNC(=O)c2cn[nH]c2-c2ccccc2)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide?
The InChIKey is YLKFEICFMKOCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-3-12-26-18-11-7-8-16(13-18)14-22-21(25)19-15-23-24-20(19)17-9-5-4-6-10-17/h4-11,13,15H,2-3,12,14H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide?
N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 55846230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).