tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate

C14H17N3O2 — CID 45106171

IUPACtert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)16-11-6-4-10(5-7-11)12-8-9-15-17-12/h4-9H,1-3H3,(H,15,17)(H,16,18)
InChIKeyDZQRYURULUKYTG-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate

tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate (PubChem CID 45106171) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate
PubChem CID45106171
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nametert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)16-11-6-4-10(5-7-11)12-8-9-15-17-12/h4-9H,1-3H3,(H,15,17)(H,16,18)
InChIKeyDZQRYURULUKYTG-UHFFFAOYSA-N
XLogP3.42
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate (CID 45106171) is tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate?
The InChIKey is DZQRYURULUKYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)16-11-6-4-10(5-7-11)12-8-9-15-17-12/h4-9H,1-3H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate?
tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate has a molecular weight of 259.31 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1H-pyrazol-5-yl)phenyl]carbamate is sourced from PubChem (CID 45106171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).