N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide

C21H18F6N4O — CID 42796231

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccncc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C21H18F6N4O/c1-13-7-18(30(2)29-13)19(32)31(11-14-3-5-28-6-4-14)12-15-8-16(20(22,23)24)10-17(9-15)21(25,26)27/h3-10H,11-12H2,1-2H3
InChIKeyHRIXOEWANODLSA-UHFFFAOYSA-N
MW456.39 g/mol
LogP5.00
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 42796231) has the molecular formula C21H18F6N4O and a molecular weight of 456.39 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
PubChem CID42796231
Molecular FormulaC21H18F6N4O
Molecular Weight456.39 g/mol
Exact Mass456.14
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(Cc2ccncc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C21H18F6N4O/c1-13-7-18(30(2)29-13)19(32)31(11-14-3-5-28-6-4-14)12-15-8-16(20(22,23)24)10-17(9-15)21(25,26)27/h3-10H,11-12H2,1-2H3
InChIKeyHRIXOEWANODLSA-UHFFFAOYSA-N
XLogP5.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.39
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide with MolForge

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Related Compounds

N-benzyl-2,5-dimethyl-N-pyridin-4-ylpyrazole-3-carboxamide
CID 75449858
1-(2,5-dimethylpyrazol-3-yl)-2-pyridin-4-ylethanone
CID 105110466
2,5-dimethyl-N-[[3-[(3R)-oxolan-3-yl]oxyphenyl]methyl]-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 42382288
N-hydroxy-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 54505317
N-benzyl-N,2,5-trimethylpyrazole-3-carboxamide
CID 112513798
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)oxolane-3-carboxamide
CID 42796235
N-[(4-bromophenyl)methyl]-N,2,5-trimethylpyrazole-3-carboxamide
CID 61057739
propan-2-yl (2S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2,5-dimethylpyrazole-3-carbonyl)amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86613805
N-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methylindole-3-carboxamide
CID 42785998
(2,5-dimethylpyrazol-3-yl)-(3-fluoro-4-pyridinyl)methanone
CID 105129319
N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide
CID 56511666
N-cyclopropyl-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 70760646

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide (CID 42796231) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide is Cc1cc(C(=O)N(Cc2ccncc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(C)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is HRIXOEWANODLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O/c1-13-7-18(30(2)29-13)19(32)31(11-14-3-5-28-6-4-14)12-15-8-16(20(22,23)24)10-17(9-15)21(25,26)27/h3-10H,11-12H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 456.39 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2,5-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 42796231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).