N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide

C21H22FN3O — CID 155753653

IUPACN-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cc(Cc3ccc(F)cc3)[nH]n2)cc1
InChIInChI=1S/C21H22FN3O/c1-21(2,3)15-6-10-17(11-7-15)23-20(26)19-13-18(24-25-19)12-14-4-8-16(22)9-5-14/h4-11,13H,12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMQAAQQVUACBOOJ-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.69
Rot. Bonds4

About N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide

N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 155753653) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
PubChem CID155753653
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC NameN-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)c2cc(Cc3ccc(F)cc3)[nH]n2)cc1
InChIInChI=1S/C21H22FN3O/c1-21(2,3)15-6-10-17(11-7-15)23-20(26)19-13-18(24-25-19)12-14-4-8-16(22)9-5-14/h4-11,13H,12H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyMQAAQQVUACBOOJ-UHFFFAOYSA-N
XLogP4.69
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide (CID 155753653) is N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cc(Cc3ccc(F)cc3)[nH]n2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is MQAAQQVUACBOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-21(2,3)15-6-10-17(11-7-15)23-20(26)19-13-18(24-25-19)12-14-4-8-16(22)9-5-14/h4-11,13H,12H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide?
N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-5-[(4-fluorophenyl)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 155753653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).