N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C21H22F3N5O — CID 46581688

IUPACN-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc1
InChIInChI=1S/C21H22F3N5O/c1-4-28(5-2)17-9-7-16(8-10-17)27-20(30)18-13-26-29(14(18)3)19-11-6-15(12-25-19)21(22,23)24/h6-13H,4-5H2,1-3H3,(H,27,30)
InChIKeyIVNZXXXJRVNLKT-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.69
Rot. Bonds6

About N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 46581688) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID46581688
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC NameN-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc1
InChIInChI=1S/C21H22F3N5O/c1-4-28(5-2)17-9-7-16(8-10-17)27-20(30)18-13-26-29(14(18)3)19-11-6-15(12-25-19)21(22,23)24/h6-13H,4-5H2,1-3H3,(H,27,30)
InChIKeyIVNZXXXJRVNLKT-UHFFFAOYSA-N
XLogP4.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55510180
N-(4-methylphenyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46430085
5-methyl-N-[6-(4-methylphenoxy)-3-pyridinyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 167963025
N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 110000971
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 38046765
N-(2-fluoro-4-methylphenyl)-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 31312673
5-methyl-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 34761380
N-[6-(4-fluorooxan-4-yl)-3-pyridinyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 86692581
N-pyridin-4-yl-5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39953963
5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55766930
5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 32992071
N-methoxy-N,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46577649

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 46581688) is N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is IVNZXXXJRVNLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-4-28(5-2)17-9-7-16(8-10-17)27-20(30)18-13-26-29(14(18)3)19-11-6-15(12-25-19)21(22,23)24/h6-13H,4-5H2,1-3H3,(H,27,30).
What are the key properties of N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 46581688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).