[4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone

C13H14BrN3O — CID 114668071

IUPAC[4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Br)c1C(=O)c1ccc(CN)cc1
InChIInChI=1S/C13H14BrN3O/c1-2-17-12(11(14)8-16-17)13(18)10-5-3-9(7-15)4-6-10/h3-6,8H,2,7,15H2,1H3
InChIKeyZPRSISVPWRGAIN-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.36
Rot. Bonds4

About [4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone

[4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone (PubChem CID 114668071) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone
PubChem CID114668071
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name[4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Br)c1C(=O)c1ccc(CN)cc1
InChIInChI=1S/C13H14BrN3O/c1-2-17-12(11(14)8-16-17)13(18)10-5-3-9(7-15)4-6-10/h3-6,8H,2,7,15H2,1H3
InChIKeyZPRSISVPWRGAIN-UHFFFAOYSA-N
XLogP2.36
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-ethylpyrazol-5-yl)-(3-bromophenyl)methanone
CID 114639062
(3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114668097
(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)-[3-(trifluoromethyl)phenyl]methanone
CID 114638877
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)propan-1-one
CID 114668211
(4-bromo-1-propylpyrazol-5-yl)-(4-tert-butylphenyl)methanone
CID 115804503
(4-bromo-1-ethylpyrazol-5-yl)-pyrimidin-2-ylmethanone
CID 114639327
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(4-ethylphenyl)methanone
CID 114639043
(4-bromo-1-propylpyrazol-5-yl)-[4-(dimethylamino)phenyl]methanone
CID 105130506
(4-bromo-1-ethylpyrazol-5-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 114671096
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669734

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone?
The IUPAC name of [4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone (CID 114668071) is [4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone is CCn1ncc(Br)c1C(=O)c1ccc(CN)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone?
The InChIKey is ZPRSISVPWRGAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-2-17-12(11(14)8-16-17)13(18)10-5-3-9(7-15)4-6-10/h3-6,8H,2,7,15H2,1H3.
What are the key properties of [4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone?
[4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone has a molecular weight of 308.18 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-(4-bromo-1-ethylpyrazol-5-yl)methanone is sourced from PubChem (CID 114668071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).