tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate

C14H17N3O2 — CID 174569807

IUPACtert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccccc2N)C=CN=N1
InChIInChI=1S/C14H17N3O2/c1-13(2,3)19-12(18)14(8-9-16-17-14)10-6-4-5-7-11(10)15/h4-9H,15H2,1-3H3
InChIKeyRSKYTOKJDVKFDO-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate

tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate (PubChem CID 174569807) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate
PubChem CID174569807
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nametert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1(c2ccccc2N)C=CN=N1
InChIInChI=1S/C14H17N3O2/c1-13(2,3)19-12(18)14(8-9-16-17-14)10-6-4-5-7-11(10)15/h4-9H,15H2,1-3H3
InChIKeyRSKYTOKJDVKFDO-UHFFFAOYSA-N
XLogP2.79
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 177077160
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tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate
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tert-butyl 4-amino-2-fluoropyridine-3-carboxylate
CID 133062943
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
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tert-butyl 8-amino-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
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tert-butyl N-(8-aminoquinoline-4-carbonyl)carbamate
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tert-butyl N-[4-amino-2-(trifluoromethyl)-3-pyridinyl]carbamate
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trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate?
The IUPAC name of tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate (CID 174569807) is tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate is CC(C)(C)OC(=O)C1(c2ccccc2N)C=CN=N1.
What is the InChIKey of tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate?
The InChIKey is RSKYTOKJDVKFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-13(2,3)19-12(18)14(8-9-16-17-14)10-6-4-5-7-11(10)15/h4-9H,15H2,1-3H3.
What are the key properties of tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate?
tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 174569807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).