(3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone

C12H12BrN3O — CID 114668097

IUPAC(3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Br)c1C(=O)c1cccc(N)c1
InChIInChI=1S/C12H12BrN3O/c1-2-16-11(10(13)7-15-16)12(17)8-4-3-5-9(14)6-8/h3-7H,2,14H2,1H3
InChIKeyFPVRTRBRZBCBNN-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.48
Rot. Bonds3

About (3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone

(3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone (PubChem CID 114668097) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is (3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
PubChem CID114668097
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name(3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Br)c1C(=O)c1cccc(N)c1
InChIInChI=1S/C12H12BrN3O/c1-2-16-11(10(13)7-15-16)12(17)8-4-3-5-9(14)6-8/h3-7H,2,14H2,1H3
InChIKeyFPVRTRBRZBCBNN-UHFFFAOYSA-N
XLogP2.48
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-1-ethylpyrazol-5-yl)-(3-bromophenyl)methanone
CID 114639062
(4-bromo-1-ethylpyrazol-5-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 114638877
[4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114668071
(3-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114642070
(4-bromo-1-ethylpyrazol-5-yl)-(4-chloro-3-methylphenyl)methanone
CID 115803584
(4-bromo-1-ethylpyrazol-5-yl)-pyrimidin-2-ylmethanone
CID 114639327
(4-bromo-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 114671096
(3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114670517
(4-chloro-1-ethylpyrazol-5-yl)-(3-chlorophenyl)methanone
CID 54068469
(4-bromo-1-propylpyrazol-5-yl)-[3-(difluoromethoxy)phenyl]methanone
CID 115804609
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211
(2-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 107996691

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone?
The IUPAC name of (3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone (CID 114668097) is (3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone.
What is the SMILES notation for (3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone?
The canonical SMILES for (3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone is CCn1ncc(Br)c1C(=O)c1cccc(N)c1.
What is the InChIKey of (3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone?
The InChIKey is FPVRTRBRZBCBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-2-16-11(10(13)7-15-16)12(17)8-4-3-5-9(14)6-8/h3-7H,2,14H2,1H3.
What are the key properties of (3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone?
(3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone has a molecular weight of 294.15 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone is sourced from PubChem (CID 114668097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).