tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate

C17H17ClN6O2 — CID 139475149

IUPACtert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ncnc(Cl)n3)cc2)cn1
InChIInChI=1S/C17H17ClN6O2/c1-17(2,3)26-16(25)24-9-12(8-21-24)11-4-6-13(7-5-11)22-15-20-10-19-14(18)23-15/h4-10H,1-3H3,(H,19,20,22,23)
InChIKeyDWVCRBHFNXEZAN-UHFFFAOYSA-N
MW372.82 g/mol
LogP3.92
Rot. Bonds3

About tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate (PubChem CID 139475149) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate
PubChem CID139475149
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Nametert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ncnc(Cl)n3)cc2)cn1
InChIInChI=1S/C17H17ClN6O2/c1-17(2,3)26-16(25)24-9-12(8-21-24)11-4-6-13(7-5-11)22-15-20-10-19-14(18)23-15/h4-10H,1-3H3,(H,19,20,22,23)
InChIKeyDWVCRBHFNXEZAN-UHFFFAOYSA-N
XLogP3.92
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate (CID 139475149) is tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ncnc(Cl)n3)cc2)cn1.
What is the InChIKey of tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is DWVCRBHFNXEZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-17(2,3)26-16(25)24-9-12(8-21-24)11-4-6-13(7-5-11)22-15-20-10-19-14(18)23-15/h4-10H,1-3H3,(H,19,20,22,23).
What are the key properties of tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 372.82 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 139475149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).