(2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone

C14H16BrN3O2 — CID 114670253

IUPAC(2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(OC)c1C(=O)c1ccc(Br)cc1N
InChIInChI=1S/C14H16BrN3O2/c1-3-6-18-13(12(20-2)8-17-18)14(19)10-5-4-9(15)7-11(10)16/h4-5,7-8H,3,6,16H2,1-2H3
InChIKeyWZYDTGSYMBKMRC-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.88
Rot. Bonds5

About (2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone

(2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone (PubChem CID 114670253) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is (2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
PubChem CID114670253
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name(2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(OC)c1C(=O)c1ccc(Br)cc1N
InChIInChI=1S/C14H16BrN3O2/c1-3-6-18-13(12(20-2)8-17-18)14(19)10-5-4-9(15)7-11(10)16/h4-5,7-8H,3,6,16H2,1-2H3
InChIKeyWZYDTGSYMBKMRC-UHFFFAOYSA-N
XLogP2.88
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 114670773
(5-chloro-2-methylphenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 115810975
(4-bromo-1-propylpyrazol-5-yl)-(2,4-dimethoxyphenyl)methanone
CID 115804636
(2-aminophenyl)-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]methanone
CID 114640349
(1,5-dimethylpyrazol-4-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 105133531
(4-methoxy-1-propylpyrazol-5-yl)-(4-methyl-3-pyridinyl)methanone
CID 114877609
(3-fluoro-4-pyridinyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114641960
(2,4-dibromophenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 107944797
(4-bromo-2-chlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 115804548
(4-bromo-2-methylphenyl)-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 115809747
(3-chloro-2-fluorophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114640314
1-benzothiophen-3-yl-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 115811046

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The IUPAC name of (2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone (CID 114670253) is (2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone.
What is the SMILES notation for (2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The canonical SMILES for (2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone is CCCn1ncc(OC)c1C(=O)c1ccc(Br)cc1N.
What is the InChIKey of (2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone?
The InChIKey is WZYDTGSYMBKMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-3-6-18-13(12(20-2)8-17-18)14(19)10-5-4-9(15)7-11(10)16/h4-5,7-8H,3,6,16H2,1-2H3.
What are the key properties of (2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone?
(2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone has a molecular weight of 338.21 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 114670253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).