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

C19H23F3N4O4 — CID 142394860

IUPAC1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(NC2(CO)CC2)c1C(F)(F)F
InChIInChI=1S/C19H23F3N4O4/c1-10-14(16(28)29)25-26(17(2,3)4)15(10)30-12-8-23-7-11(13(12)19(20,21)22)24-18(9-27)5-6-18/h7-8,24,27H,5-6,9H2,1-4H3,(H,28,29)
InChIKeyQHOKGBKJDCEXIO-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.79
Rot. Bonds6

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

1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid (PubChem CID 142394860) has the molecular formula C19H23F3N4O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
PubChem CID142394860
Molecular FormulaC19H23F3N4O4
Molecular Weight428.41 g/mol
Exact Mass428.17
IUPAC Name1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(NC2(CO)CC2)c1C(F)(F)F
InChIInChI=1S/C19H23F3N4O4/c1-10-14(16(28)29)25-26(17(2,3)4)15(10)30-12-8-23-7-11(13(12)19(20,21)22)24-18(9-27)5-6-18/h7-8,24,27H,5-6,9H2,1-4H3,(H,28,29)
InChIKeyQHOKGBKJDCEXIO-UHFFFAOYSA-N
XLogP3.79
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.79
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-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid (CID 142394860) is 1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(C(C)(C)C)c1Oc1cncc(NC2(CO)CC2)c1C(F)(F)F.
What is the InChIKey of 1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is QHOKGBKJDCEXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O4/c1-10-14(16(28)29)25-26(17(2,3)4)15(10)30-12-8-23-7-11(13(12)19(20,21)22)24-18(9-27)5-6-18/h7-8,24,27H,5-6,9H2,1-4H3,(H,28,29).
What are the key properties of 1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid?
1-tert-butyl-5-[[5-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 428.41 g/mol, XLogP of 3.79, 6 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-[[1-(hydroxymethyl)cyclopropyl]amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 142394860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).