ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate

C20H17F3N4O3 — CID 55633563

IUPACethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)nc1C
InChIInChI=1S/C20H17F3N4O3/c1-3-30-19(29)14-6-7-15(25-12(14)2)18(28)26-16-11-13(20(21,22)23)5-8-17(16)27-10-4-9-24-27/h4-11H,3H2,1-2H3,(H,26,28)
InChIKeyPHHUPQNALVKDRH-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.02
Rot. Bonds5

About ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate

ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 55633563) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
PubChem CID55633563
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Nameethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)nc1C
InChIInChI=1S/C20H17F3N4O3/c1-3-30-19(29)14-6-7-15(25-12(14)2)18(28)26-16-11-13(20(21,22)23)5-8-17(16)27-10-4-9-24-27/h4-11H,3H2,1-2H3,(H,26,28)
InChIKeyPHHUPQNALVKDRH-UHFFFAOYSA-N
XLogP4.02
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725440
N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725448
4-pyrazol-1-yl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725796
ethyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26725643
6-cyclopropyl-3-methyl-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 26048585
2-(4-methoxyphenoxy)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 26725520
3,4-difluoro-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725502
5,6-dichloro-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 46616651
2-(furan-2-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 36842338
ethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 61062622
4-(difluoromethoxy)-3-methoxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725553
2-cyclopentyloxy-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 51117583

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate (CID 55633563) is ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)nc1C.
What is the InChIKey of ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is PHHUPQNALVKDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-3-30-19(29)14-6-7-15(25-12(14)2)18(28)26-16-11-13(20(21,22)23)5-8-17(16)27-10-4-9-24-27/h4-11H,3H2,1-2H3,(H,26,28).
What are the key properties of ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate?
ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 418.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 55633563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).