N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C21H21F3N4O — CID 36746441

IUPACN-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(N(C)C)cc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O/c1-14-19(20(29)25-12-15-7-9-17(10-8-15)27(2)3)13-26-28(14)18-6-4-5-16(11-18)21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,29)
InChIKeyRDGZFTCHVHKTNY-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.20
Rot. Bonds5

About N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 36746441) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID36746441
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2ccc(N(C)C)cc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4O/c1-14-19(20(29)25-12-15-7-9-17(10-8-15)27(2)3)13-26-28(14)18-6-4-5-16(11-18)21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,29)
InChIKeyRDGZFTCHVHKTNY-UHFFFAOYSA-N
XLogP4.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30767127
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 3827367
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55512862
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119384458
5-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55751429
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 36747874
N-benzyl-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25470234
N-[(4-fluorophenyl)methyl]-N,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30766739
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46514810
5-methyl-N-(2-pyridin-3-ylethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 30768894

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 36746441) is N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is Cc1c(C(=O)NCc2ccc(N(C)C)cc2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is RDGZFTCHVHKTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c1-14-19(20(29)25-12-15-7-9-17(10-8-15)27(2)3)13-26-28(14)18-6-4-5-16(11-18)21(22,23)24/h4-11,13H,12H2,1-3H3,(H,25,29).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 402.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 36746441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).