(E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine

C12H12BrN3 — CID 117445633

IUPAC(E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine
SMILESNC/C=C/c1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C12H12BrN3/c13-11-8-15-16(9-11)12-5-3-10(4-6-12)2-1-7-14/h1-6,8-9H,7,14H2/b2-1+
InChIKeyZRDNEEQSPIVFLD-OWOJBTEDSA-N
MW278.15 g/mol
LogP2.61
Rot. Bonds3

About (E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine

(E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine (PubChem CID 117445633) has the molecular formula C12H12BrN3 and a molecular weight of 278.15 g/mol. Its IUPAC name is (E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine
PubChem CID117445633
Molecular FormulaC12H12BrN3
Molecular Weight278.15 g/mol
Exact Mass277.02
IUPAC Name(E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine
SMILESNC/C=C/c1ccc(-n2cc(Br)cn2)cc1
InChIInChI=1S/C12H12BrN3/c13-11-8-15-16(9-11)12-5-3-10(4-6-12)2-1-7-14/h1-6,8-9H,7,14H2/b2-1+
InChIKeyZRDNEEQSPIVFLD-OWOJBTEDSA-N
XLogP2.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(4-bromophenyl)pyrazole
CID 15940041
2-[4-(4-bromopyrazol-1-yl)phenyl]ethanamine
CID 63816251
(Z)-3-(4-bromophenyl)prop-2-en-1-amine
CID 124584834
2-[4-(4-bromopyrazol-1-yl)phenyl]ethanol
CID 117420978
4-(4-bromopyrazol-1-yl)benzenecarbothioamide
CID 61034766
N-[4-(4-bromopyrazol-1-yl)phenyl]formamide
CID 168652639
5-(4-bromopyrazol-1-yl)pyridine-2-carbothioamide
CID 115488780
2-amino-2-[4-(4-bromopyrazol-1-yl)phenyl]acetic acid
CID 117476951
N-[[4-(4-bromopyrazol-1-yl)phenyl]methyl]ethanamine
CID 61036315
(E)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 22631090
5-amino-1-[4-(3-aminoprop-1-enyl)phenyl]pyrazole-4-carbonitrile
CID 169464456
2-amino-5-(4-bromopyrazol-1-yl)phenol
CID 178025198

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine?
The IUPAC name of (E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine (CID 117445633) is (E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine.
What is the SMILES notation for (E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine?
The canonical SMILES for (E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine is NC/C=C/c1ccc(-n2cc(Br)cn2)cc1.
What is the InChIKey of (E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine?
The InChIKey is ZRDNEEQSPIVFLD-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H12BrN3/c13-11-8-15-16(9-11)12-5-3-10(4-6-12)2-1-7-14/h1-6,8-9H,7,14H2/b2-1+.
What are the key properties of (E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine?
(E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine has a molecular weight of 278.15 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-bromopyrazol-1-yl)phenyl]prop-2-en-1-amine is sourced from PubChem (CID 117445633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).