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JXJSEJATCRKLRF-UHFFFAOYSA-N

C14H18N4O2 — CID 135788276

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-amino-1-tert-butyl-3-(4-hydroxyphenyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1nc(-c2ccc(O)cc2)c(C(N)=O)c1N
InChIInChI=1S/C14H18N4O2/c1-14(2,3)18-12(15)10(13(16)20)11(17-18)8-4-6-9(19)7-5-8/h4-7,19H,15H2,1-3H3,(H2,16,20)
InChIKeyJXJSEJATCRKLRF-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.69
Rot. Bonds2

About JXJSEJATCRKLRF-UHFFFAOYSA-N

JXJSEJATCRKLRF-UHFFFAOYSA-N (PubChem CID 135788276) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-(4-hydroxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameJXJSEJATCRKLRF-UHFFFAOYSA-N
PubChem CID135788276
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name5-amino-1-tert-butyl-3-(4-hydroxyphenyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1nc(-c2ccc(O)cc2)c(C(N)=O)c1N
InChIInChI=1S/C14H18N4O2/c1-14(2,3)18-12(15)10(13(16)20)11(17-18)8-4-6-9(19)7-5-8/h4-7,19H,15H2,1-3H3,(H2,16,20)
InChIKeyJXJSEJATCRKLRF-UHFFFAOYSA-N
XLogP1.69
TPSA107.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of JXJSEJATCRKLRF-UHFFFAOYSA-N?
The IUPAC name of JXJSEJATCRKLRF-UHFFFAOYSA-N (CID 135788276) is 5-amino-1-tert-butyl-3-(4-hydroxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for JXJSEJATCRKLRF-UHFFFAOYSA-N?
The canonical SMILES for JXJSEJATCRKLRF-UHFFFAOYSA-N is CC(C)(C)n1nc(-c2ccc(O)cc2)c(C(N)=O)c1N.
What is the InChIKey of JXJSEJATCRKLRF-UHFFFAOYSA-N?
The InChIKey is JXJSEJATCRKLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,3)18-12(15)10(13(16)20)11(17-18)8-4-6-9(19)7-5-8/h4-7,19H,15H2,1-3H3,(H2,16,20).
What are the key properties of JXJSEJATCRKLRF-UHFFFAOYSA-N?
JXJSEJATCRKLRF-UHFFFAOYSA-N has a molecular weight of 274.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for JXJSEJATCRKLRF-UHFFFAOYSA-N is sourced from PubChem (CID 135788276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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