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

C18H21F3N4O2 — CID 87020417

IUPACN-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O2/c1-4-25(5-2)17(27)13-8-6-12(7-9-13)10-22-16(26)14-11-24(3)23-15(14)18(19,20)21/h6-9,11H,4-5,10H2,1-3H3,(H,22,26)
InChIKeyOYABVMWQRDNTHK-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.85
Rot. Bonds6

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

N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87020417) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87020417
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC NameN-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CC)C(=O)c1ccc(CNC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4O2/c1-4-25(5-2)17(27)13-8-6-12(7-9-13)10-22-16(26)14-11-24(3)23-15(14)18(19,20)21/h6-9,11H,4-5,10H2,1-3H3,(H,22,26)
InChIKeyOYABVMWQRDNTHK-UHFFFAOYSA-N
XLogP2.85
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(4-ethylbenzoyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 78901856
3-[[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 91644944
1-methyl-N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020382
N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008846
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008585
1-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87041161
4-(acetamidomethyl)-N-[[4-(diethylcarbamoyl)phenyl]methyl]benzamide
CID 39020952
N-[2-(2-carbamoylhydrazinyl)-2-oxoethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 159994113
N-[2-(diethylamino)-2-phenylethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008611
N-[2-(diethylamino)-3-phenylpropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008828
N,N-diethyl-4-[[(4-methylsulfinylbenzoyl)amino]methyl]benzamide
CID 86983565
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78901929

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87020417) is N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCN(CC)C(=O)c1ccc(CNC(=O)c2cn(C)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OYABVMWQRDNTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-4-25(5-2)17(27)13-8-6-12(7-9-13)10-22-16(26)14-11-24(3)23-15(14)18(19,20)21/h6-9,11H,4-5,10H2,1-3H3,(H,22,26).
What are the key properties of N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 382.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylcarbamoyl)phenyl]methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87020417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).