tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate

C14H15FN4O3 — CID 126839909

IUPACtert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(NC(=O)c2ccc(F)nc2)n[nH]1
InChIInChI=1S/C14H15FN4O3/c1-14(2,3)22-13(21)9-6-11(19-18-9)17-12(20)8-4-5-10(15)16-7-8/h4-7H,1-3H3,(H2,17,18,19,20)
InChIKeyNELNCOSJRBWMQY-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate

tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate (PubChem CID 126839909) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate
PubChem CID126839909
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Nametert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(NC(=O)c2ccc(F)nc2)n[nH]1
InChIInChI=1S/C14H15FN4O3/c1-14(2,3)22-13(21)9-6-11(19-18-9)17-12(20)8-4-5-10(15)16-7-8/h4-7H,1-3H3,(H2,17,18,19,20)
InChIKeyNELNCOSJRBWMQY-UHFFFAOYSA-N
XLogP2.15
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
tert-butyl 3-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1H-pyrazole-5-carboxylate
CID 146147712
N-(4,6-dimethylpyrimidin-2-yl)-6-fluoropyridine-3-carboxamide
CID 63971187
6-fluoro-N-pyrazin-2-ylpyridine-3-carboxamide
CID 63971040
3-[(3,4-difluorobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64523704
methyl 3-[(6-fluoropyridine-3-carbonyl)amino]-4-methylbenzoate
CID 63972775
3-[(3-fluoro-4-methoxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64527065
methyl 3-[(3-acetamido-1H-pyrazole-5-carbonyl)amino]-1H-pyrazole-5-carboxylate
CID 12073867
5,6-difluoro-N-(6-fluoro-3-pyridinyl)pyridine-3-carboxamide
CID 12987868
3-[(5-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 104785610
3-[(3,4-dimethoxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528227
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-(hydroxymethyl)benzamide
CID 104620011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate (CID 126839909) is tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate is CC(C)(C)OC(=O)c1cc(NC(=O)c2ccc(F)nc2)n[nH]1.
What is the InChIKey of tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate?
The InChIKey is NELNCOSJRBWMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-14(2,3)22-13(21)9-6-11(19-18-9)17-12(20)8-4-5-10(15)16-7-8/h4-7H,1-3H3,(H2,17,18,19,20).
What are the key properties of tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate?
tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate has a molecular weight of 306.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-fluoropyridine-3-carbonyl)amino]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 126839909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).