N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C23H25F3N4O2 — CID 155563796

IUPACN-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCOc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)NCCCN(C)C)c1
InChIInChI=1S/C23H25F3N4O2/c1-29(2)13-5-12-27-22(31)21-20(16-6-4-7-19(14-16)32-3)15-30(28-21)18-10-8-17(9-11-18)23(24,25)26/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,27,31)
InChIKeyZQGNFKPYPLXKPO-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.25
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 155563796) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID155563796
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC NameN-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCOc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)NCCCN(C)C)c1
InChIInChI=1S/C23H25F3N4O2/c1-29(2)13-5-12-27-22(31)21-20(16-6-4-7-19(14-16)32-3)15-30(28-21)18-10-8-17(9-11-18)23(24,25)26/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,27,31)
InChIKeyZQGNFKPYPLXKPO-UHFFFAOYSA-N
XLogP4.25
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 155563796) is N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is COc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)NCCCN(C)C)c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is ZQGNFKPYPLXKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-29(2)13-5-12-27-22(31)21-20(16-6-4-7-19(14-16)32-3)15-30(28-21)18-10-8-17(9-11-18)23(24,25)26/h4,6-11,14-15H,5,12-13H2,1-3H3,(H,27,31).
What are the key properties of N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 446.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 155563796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).