4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide

C21H19ClF3N3O2 — CID 15008416

IUPAC4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1Cl
InChIInChI=1S/C21H19ClF3N3O2/c1-3-17-18(22)19(28(2)27-17)20(29)26-12-13-4-8-15(9-5-13)30-16-10-6-14(7-11-16)21(23,24)25/h4-11H,3,12H2,1-2H3,(H,26,29)
InChIKeyGOWCLDZKCUVLGU-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.38
Rot. Bonds6

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

4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide (PubChem CID 15008416) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
PubChem CID15008416
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1Cl
InChIInChI=1S/C21H19ClF3N3O2/c1-3-17-18(22)19(28(2)27-17)20(29)26-12-13-4-8-15(9-5-13)30-16-10-6-14(7-11-16)21(23,24)25/h4-11H,3,12H2,1-2H3,(H,26,29)
InChIKeyGOWCLDZKCUVLGU-UHFFFAOYSA-N
XLogP5.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 19996056
ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate
CID 15008453
4-chloro-3-ethyl-N-[(4-ethylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460827
3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008422
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460836
6-ethyl-2-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 118264342
3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 59678617
5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide
CID 123729320
4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one
CID 158717413
1-[5-[(4-tert-butylphenyl)methylcarbamoyl]-4-chloro-1-methylpyrazol-3-yl]ethyl thiohypofluorite
CID 143094995
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-cyclopropyl-1-methylpyrazole-5-carboxamide
CID 14460888

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide (CID 15008416) is 4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide is CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c1Cl.
What is the InChIKey of 4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide?
The InChIKey is GOWCLDZKCUVLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-3-17-18(22)19(28(2)27-17)20(29)26-12-13-4-8-15(9-5-13)30-16-10-6-14(7-11-16)21(23,24)25/h4-11H,3,12H2,1-2H3,(H,26,29).
What are the key properties of 4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide?
4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 15008416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).