1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide

C20H25F3N4O3 — CID 4776712

IUPAC1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c(C(=O)NCC(C)C)n1
InChIInChI=1S/C20H25F3N4O3/c1-4-27-10-16(17(26-27)19(29)24-9-13(2)3)25-18(28)15-7-5-14(6-8-15)11-30-12-20(21,22)23/h5-8,10,13H,4,9,11-12H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyFHDAMASTYUGBLL-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.62
Rot. Bonds9

About 1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide

1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide (PubChem CID 4776712) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide
PubChem CID4776712
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c(C(=O)NCC(C)C)n1
InChIInChI=1S/C20H25F3N4O3/c1-4-27-10-16(17(26-27)19(29)24-9-13(2)3)25-18(28)15-7-5-14(6-8-15)11-30-12-20(21,22)23/h5-8,10,13H,4,9,11-12H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyFHDAMASTYUGBLL-UHFFFAOYSA-N
XLogP3.62
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide (CID 4776712) is 1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide is CCn1cc(NC(=O)c2ccc(COCC(F)(F)F)cc2)c(C(=O)NCC(C)C)n1.
What is the InChIKey of 1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide?
The InChIKey is FHDAMASTYUGBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-4-27-10-16(17(26-27)19(29)24-9-13(2)3)25-18(28)15-7-5-14(6-8-15)11-30-12-20(21,22)23/h5-8,10,13H,4,9,11-12H2,1-3H3,(H,24,29)(H,25,28).
What are the key properties of 1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide?
1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-methylpropyl)-4-[[4-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-3-carboxamide is sourced from PubChem (CID 4776712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).