N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide

C22H26N4O — CID 56649047

IUPACN-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2cccc(CN)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C22H26N4O/c1-22(2,3)20-13-19(26(25-20)15-16-8-5-4-6-9-16)21(27)24-18-11-7-10-17(12-18)14-23/h4-13H,14-15,23H2,1-3H3,(H,24,27)
InChIKeyYXXBOCLJFPYBIS-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.94
Rot. Bonds5

About N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide

N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide (PubChem CID 56649047) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
PubChem CID56649047
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC NameN-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2cccc(CN)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C22H26N4O/c1-22(2,3)20-13-19(26(25-20)15-16-8-5-4-6-9-16)21(27)24-18-11-7-10-17(12-18)14-23/h4-13H,14-15,23H2,1-3H3,(H,24,27)
InChIKeyYXXBOCLJFPYBIS-UHFFFAOYSA-N
XLogP3.94
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-tert-butyl-N-(2-chlorophenyl)pyrazole-5-carboxamide
CID 2744531
1-benzyl-3-tert-butyl-N'-(3-chlorophenyl)pyrazole-5-carbohydrazide
CID 2812493
1-benzyl-3-tert-butyl-N-isoquinolin-1-ylpyrazole-5-carboxamide
CID 54168180
1-[(1-benzyl-3-tert-butylpyrazole-5-carbonyl)amino]-3-methylthiourea
CID 87308855
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
CID 70178904
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
CID 70179935
1-benzyl-N-[3-(hydroxymethyl)phenyl]-6-oxopyridazine-3-carboxamide
CID 110877102
3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride
CID 2735675
1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
CID 162420913
(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 3634131
1-[3-(aminomethyl)phenyl]-N-(3-anilinophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665499
1-benzyl-3-tert-butyl-N-(4-chlorophenyl)pyrazole-5-carboxamide;4-(1-benzylindazol-3-yl)-N-ethylbutan-1-amine
CID 158549161

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide (CID 56649047) is N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2cccc(CN)c2)n(Cc2ccccc2)n1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
The InChIKey is YXXBOCLJFPYBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-22(2,3)20-13-19(26(25-20)15-16-8-5-4-6-9-16)21(27)24-18-11-7-10-17(12-18)14-23/h4-13H,14-15,23H2,1-3H3,(H,24,27).
What are the key properties of N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide?
N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide has a molecular weight of 362.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-1-benzyl-3-tert-butylpyrazole-5-carboxamide is sourced from PubChem (CID 56649047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).