4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate

C14H17BrN2O2 — CID 174601966

IUPAC4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate
SMILESBrc1ccc(-c2cn[nH]c2)cc1.CC(C)(C)OC=O
InChIInChI=1S/C9H7BrN2.C5H10O2/c10-9-3-1-7(2-4-9)8-5-11-12-6-8;1-5(2,3)7-4-6/h1-6H,(H,11,12);4H,1-3H3
InChIKeyZCWQCEXZMFFXPZ-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.80
Rot. Bonds2

About 4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate

4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate (PubChem CID 174601966) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate.

Molecular Properties

Compound Name4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate
PubChem CID174601966
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate
SMILESBrc1ccc(-c2cn[nH]c2)cc1.CC(C)(C)OC=O
InChIInChI=1S/C9H7BrN2.C5H10O2/c10-9-3-1-7(2-4-9)8-5-11-12-6-8;1-5(2,3)7-4-6/h1-6H,(H,11,12);4H,1-3H3
InChIKeyZCWQCEXZMFFXPZ-UHFFFAOYSA-N
XLogP3.80
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-1H-pyrazole
CID 15376482
N-tert-butyl-4-(1H-pyrazol-4-yl)benzamide
CID 110464260
4-(1H-pyrazol-4-yl)benzenethiol
CID 175034762
2-chloro-5-(1H-pyrazol-4-yl)benzaldehyde
CID 153387709
methanamine;4-phenyl-1H-pyrazole
CID 174608925
4-[7-(1H-pyrazol-4-yl)naphthalen-2-yl]-1H-pyrazole
CID 168867710
tert-butyl formate;ethane
CID 175326717
4-[1-(methylamino)-2-[4-(1H-pyrazol-4-yl)phenyl]propan-2-yl]aniline
CID 89020468
1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate
CID 174765943
tert-butyl formate;1H-pyrazole
CID 158639113
ethyl 4-(1H-pyrazol-4-yl)benzoate
CID 121435985
5-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]pyrimidine
CID 155917002

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate?
The IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate (CID 174601966) is 4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate.
What is the SMILES notation for 4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate?
The canonical SMILES for 4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate is Brc1ccc(-c2cn[nH]c2)cc1.CC(C)(C)OC=O.
What is the InChIKey of 4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate?
The InChIKey is ZCWQCEXZMFFXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2.C5H10O2/c10-9-3-1-7(2-4-9)8-5-11-12-6-8;1-5(2,3)7-4-6/h1-6H,(H,11,12);4H,1-3H3.
What are the key properties of 4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate?
4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate has a molecular weight of 325.21 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1H-pyrazole;tert-butyl formate is sourced from PubChem (CID 174601966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).