N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C29H29F3N4O3 — CID 156904396

IUPACN-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H29F3N4O3/c1-35(2)13-8-14-39-25-17-21(29(30,31)32)16-22(18-25)33-28(37)26-19-36(23-10-5-4-6-11-23)34-27(26)20-9-7-12-24(15-20)38-3/h4-7,9-12,15-19H,8,13-14H2,1-3H3,(H,33,37)
InChIKeyNSXSEZLFXDLYLR-UHFFFAOYSA-N
MW538.57 g/mol
LogP6.15
Rot. Bonds10

About N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 156904396) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID156904396
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC NameN-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C29H29F3N4O3/c1-35(2)13-8-14-39-25-17-21(29(30,31)32)16-22(18-25)33-28(37)26-19-36(23-10-5-4-6-11-23)34-27(26)20-9-7-12-24(15-20)38-3/h4-7,9-12,15-19H,8,13-14H2,1-3H3,(H,33,37)
InChIKeyNSXSEZLFXDLYLR-UHFFFAOYSA-N
XLogP6.15
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 156904396) is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is NSXSEZLFXDLYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-35(2)13-8-14-39-25-17-21(29(30,31)32)16-22(18-25)33-28(37)26-19-36(23-10-5-4-6-11-23)34-27(26)20-9-7-12-24(15-20)38-3/h4-7,9-12,15-19H,8,13-14H2,1-3H3,(H,33,37).
What are the key properties of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 156904396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).