1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid

C21H27F3N4O4 — CID 142394822

IUPAC1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(NC2CCC(O)CC2)c1C(F)(F)F
InChIInChI=1S/C21H27F3N4O4/c1-11-17(19(30)31)27-28(20(2,3)4)18(11)32-15-10-25-9-14(16(15)21(22,23)24)26-12-5-7-13(29)8-6-12/h9-10,12-13,26,29H,5-8H2,1-4H3,(H,30,31)
InChIKeyGAIAIHSIKPAVML-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.57
Rot. Bonds5

About 1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid

1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 142394822) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID142394822
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Name1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(NC2CCC(O)CC2)c1C(F)(F)F
InChIInChI=1S/C21H27F3N4O4/c1-11-17(19(30)31)27-28(20(2,3)4)18(11)32-15-10-25-9-14(16(15)21(22,23)24)26-12-5-7-13(29)8-6-12/h9-10,12-13,26,29H,5-8H2,1-4H3,(H,30,31)
InChIKeyGAIAIHSIKPAVML-UHFFFAOYSA-N
XLogP4.57
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid (CID 142394822) is 1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(NC2CCC(O)CC2)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is GAIAIHSIKPAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O4/c1-11-17(19(30)31)27-28(20(2,3)4)18(11)32-15-10-25-9-14(16(15)21(22,23)24)26-12-5-7-13(29)8-6-12/h9-10,12-13,26,29H,5-8H2,1-4H3,(H,30,31).
What are the key properties of 1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 456.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[5-[(4-hydroxycyclohexyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 142394822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).