methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

C11H7F3N6O2 — CID 2809135

IUPACmethyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-n2ncc(C#N)c2N)nc1C(F)(F)F
InChIInChI=1S/C11H7F3N6O2/c1-22-9(21)6-4-17-10(19-7(6)11(12,13)14)20-8(16)5(2-15)3-18-20/h3-4H,16H2,1H3
InChIKeyQKCWZANTLNQWFM-UHFFFAOYSA-N
MW312.21 g/mol
LogP0.92
Rot. Bonds2

About methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2809135) has the molecular formula C11H7F3N6O2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2809135
Molecular FormulaC11H7F3N6O2
Molecular Weight312.21 g/mol
Exact Mass312.06
IUPAC Namemethyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(-n2ncc(C#N)c2N)nc1C(F)(F)F
InChIInChI=1S/C11H7F3N6O2/c1-22-9(21)6-4-17-10(19-7(6)11(12,13)14)20-8(16)5(2-15)3-18-20/h3-4H,16H2,1H3
InChIKeyQKCWZANTLNQWFM-UHFFFAOYSA-N
XLogP0.92
TPSA119.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 698967
Ethyl 3-cyano-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 699040
Ethyl 1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2809025
Methyl 2-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2809127
Ethyl 2-(1h-tetrazol-5-ylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 122366518
Ethyl 7-methyl[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 12173864
7-Methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 16653148
Ethyl 7-amino-3-cyano-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 977519
Ethyl 5-(difluoromethyl)-1-(6-ethyl-5-fluoropyrimidin-4-yl)pyrazole-4-carboxylate
CID 121583014
Ethyl 7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 83401721
Ethyl 2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2768095
Methyl 2-pyrazol-1-yl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 18174938

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2809135) is methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(-n2ncc(C#N)c2N)nc1C(F)(F)F.
What is the InChIKey of methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is QKCWZANTLNQWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N6O2/c1-22-9(21)6-4-17-10(19-7(6)11(12,13)14)20-8(16)5(2-15)3-18-20/h3-4H,16H2,1H3.
What are the key properties of methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 312.21 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-amino-4-cyanopyrazol-1-yl)-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2809135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).