2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one

C16H16F3N5O — CID 171789319

IUPAC2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=C(c2c(C(F)(F)F)nn(-c3ncccn3)c2N)C(=O)CC1
InChIInChI=1S/C16H16F3N5O/c1-15(2)5-4-10(25)9(8-15)11-12(16(17,18)19)23-24(13(11)20)14-21-6-3-7-22-14/h3,6-8H,4-5,20H2,1-2H3
InChIKeyRNNBDGCUBBCIAK-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.04
Rot. Bonds2

About 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one

2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one (PubChem CID 171789319) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one
PubChem CID171789319
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one
SMILESCC1(C)C=C(c2c(C(F)(F)F)nn(-c3ncccn3)c2N)C(=O)CC1
InChIInChI=1S/C16H16F3N5O/c1-15(2)5-4-10(25)9(8-15)11-12(16(17,18)19)23-24(13(11)20)14-21-6-3-7-22-14/h3,6-8H,4-5,20H2,1-2H3
InChIKeyRNNBDGCUBBCIAK-UHFFFAOYSA-N
XLogP3.04
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-pyrimidin-2-yl-4-(3,3,5,5-tetramethylcyclohexen-1-yl)-3-(trifluoromethyl)pyrazol-5-amine
CID 171789431
4-(4-bromophenyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 24849170
4-(3-methyl-1,2-oxazol-4-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789288
4-(4-propylcyclohexen-1-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789366
4-(3,4-dichlorophenyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 66875265
(Z)-3-[3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]thiophen-2-yl]-1-cyclopropylprop-2-en-1-one
CID 171789272
4-(2,5-dichlorothiophen-3-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789232
4-(1,4-dioxaspiro[4.5]decan-8-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789353
4-(piperidin-4-ylidenemethyl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789316
methyl 3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate
CID 171789291
4-(6-chloro-1,3-benzothiazol-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-5-amine
CID 171789237
3-N,3-N-dimethyl-4-methylsulfonyl-1-pyrimidin-2-ylpyrazole-3,5-diamine
CID 102825799

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one (CID 171789319) is 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one is CC1(C)C=C(c2c(C(F)(F)F)nn(-c3ncccn3)c2N)C(=O)CC1.
What is the InChIKey of 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one?
The InChIKey is RNNBDGCUBBCIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-15(2)5-4-10(25)9(8-15)11-12(16(17,18)19)23-24(13(11)20)14-21-6-3-7-22-14/h3,6-8H,4-5,20H2,1-2H3.
What are the key properties of 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one?
2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one has a molecular weight of 351.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-4,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 171789319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).