ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C20H26F3N7O4 — CID 19267829

IUPACethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cc(C(F)(F)F)n(C)n3)c(C)n2)CC1
InChIInChI=1S/C20H26F3N7O4/c1-5-34-19(33)29-8-6-28(7-9-29)18(32)13(3)30-11-15(12(2)25-30)24-17(31)14-10-16(20(21,22)23)27(4)26-14/h10-11,13H,5-9H2,1-4H3,(H,24,31)
InChIKeyHVQBDVQLYPEQOF-UHFFFAOYSA-N
MW485.47 g/mol
LogP2.06
Rot. Bonds5

About ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19267829) has the molecular formula C20H26F3N7O4 and a molecular weight of 485.47 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
PubChem CID19267829
Molecular FormulaC20H26F3N7O4
Molecular Weight485.47 g/mol
Exact Mass485.20
IUPAC Nameethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cc(C(F)(F)F)n(C)n3)c(C)n2)CC1
InChIInChI=1S/C20H26F3N7O4/c1-5-34-19(33)29-8-6-28(7-9-29)18(32)13(3)30-11-15(12(2)25-30)24-17(31)14-10-16(20(21,22)23)27(4)26-14/h10-11,13H,5-9H2,1-4H3,(H,24,31)
InChIKeyHVQBDVQLYPEQOF-UHFFFAOYSA-N
XLogP2.06
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19267829) is ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cc(C(F)(F)F)n(C)n3)c(C)n2)CC1.
What is the InChIKey of ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
The InChIKey is HVQBDVQLYPEQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O4/c1-5-34-19(33)29-8-6-28(7-9-29)18(32)13(3)30-11-15(12(2)25-30)24-17(31)14-10-16(20(21,22)23)27(4)26-14/h10-11,13H,5-9H2,1-4H3,(H,24,31).
What are the key properties of ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?
ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 485.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-methyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19267829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).