(5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid

C8H12BrN3O2 — CID 118897509

IUPAC(5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn[nH]c1Br
InChIInChI=1S/C8H12BrN3O2/c1-8(2,3)12(7(13)14)5-4-10-11-6(5)9/h4H,1-3H3,(H,10,11)(H,13,14)
InChIKeyKZFFCRCXBZMOOZ-UHFFFAOYSA-N
MW262.11 g/mol
LogP2.46
Rot. Bonds1

About (5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid

(5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid (PubChem CID 118897509) has the molecular formula C8H12BrN3O2 and a molecular weight of 262.11 g/mol. Its IUPAC name is (5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid.

Molecular Properties

Compound Name(5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid
PubChem CID118897509
Molecular FormulaC8H12BrN3O2
Molecular Weight262.11 g/mol
Exact Mass261.01
IUPAC Name(5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn[nH]c1Br
InChIInChI=1S/C8H12BrN3O2/c1-8(2,3)12(7(13)14)5-4-10-11-6(5)9/h4H,1-3H3,(H,10,11)(H,13,14)
InChIKeyKZFFCRCXBZMOOZ-UHFFFAOYSA-N
XLogP2.46
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid?
The IUPAC name of (5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid (CID 118897509) is (5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid.
What is the SMILES notation for (5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid?
The canonical SMILES for (5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1cn[nH]c1Br.
What is the InChIKey of (5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid?
The InChIKey is KZFFCRCXBZMOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2/c1-8(2,3)12(7(13)14)5-4-10-11-6(5)9/h4H,1-3H3,(H,10,11)(H,13,14).
What are the key properties of (5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid?
(5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid has a molecular weight of 262.11 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-pyrazol-4-yl)-tert-butylcarbamic acid is sourced from PubChem (CID 118897509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).