5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid

C21H21FN4O3 — CID 143452122

IUPAC5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C21H21FN4O3/c1-12-16(20(28)29)9-15(10-23-12)25-19(27)17-11-24-26(21(2,3)4)18(17)13-5-7-14(22)8-6-13/h5-11H,1-4H3,(H,25,27)(H,28,29)
InChIKeyBWDMSZLAXNTPRJ-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.10
Rot. Bonds4

About 5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid

5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid (PubChem CID 143452122) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid
PubChem CID143452122
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid
SMILESCc1ncc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)cc1C(=O)O
InChIInChI=1S/C21H21FN4O3/c1-12-16(20(28)29)9-15(10-23-12)25-19(27)17-11-24-26(21(2,3)4)18(17)13-5-7-14(22)8-6-13/h5-11H,1-4H3,(H,25,27)(H,28,29)
InChIKeyBWDMSZLAXNTPRJ-UHFFFAOYSA-N
XLogP4.10
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid?
The IUPAC name of 5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid (CID 143452122) is 5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid is Cc1ncc(NC(=O)c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid?
The InChIKey is BWDMSZLAXNTPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-12-16(20(28)29)9-15(10-23-12)25-19(27)17-11-24-26(21(2,3)4)18(17)13-5-7-14(22)8-6-13/h5-11H,1-4H3,(H,25,27)(H,28,29).
What are the key properties of 5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid?
5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid has a molecular weight of 396.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 143452122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).