(2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone

C14H16BrN3O2 — CID 114670773

IUPAC(2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(Br)c1C(=O)c1cc(OC)ccc1N
InChIInChI=1S/C14H16BrN3O2/c1-3-6-18-13(11(15)8-17-18)14(19)10-7-9(20-2)4-5-12(10)16/h4-5,7-8H,3,6,16H2,1-2H3
InChIKeyMXHOILPZAUKAKC-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.88
Rot. Bonds5

About (2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone

(2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone (PubChem CID 114670773) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is (2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
PubChem CID114670773
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name(2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(Br)c1C(=O)c1cc(OC)ccc1N
InChIInChI=1S/C14H16BrN3O2/c1-3-6-18-13(11(15)8-17-18)14(19)10-7-9(20-2)4-5-12(10)16/h4-5,7-8H,3,6,16H2,1-2H3
InChIKeyMXHOILPZAUKAKC-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

(4-bromo-1-propylpyrazol-5-yl)-(2,4-dimethoxyphenyl)methanone
CID 115804636
(4-bromo-1-propylpyrazol-5-yl)-(2,6-dimethylphenyl)methanone
CID 114026886
(2-amino-4-bromophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114670253
(4-bromo-1-propylpyrazol-5-yl)-(2,4-dichlorophenyl)methanone
CID 115804491
(5-bromo-2-fluorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 114894379
(4-bromo-2-chlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 115804548
(4-bromo-1-propylpyrazol-5-yl)-(6-methoxypyridazin-3-yl)methanone
CID 103373349
(4-bromo-1-propylpyrazol-5-yl)-(4-methoxy-3-methylphenyl)methanone
CID 114641947
(4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 114671119
(4-bromo-1-propylpyrazol-5-yl)-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 103125364
(2-bromo-5-methoxyphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 105135470
(4-bromo-1-propylpyrazol-5-yl)-[3-(difluoromethoxy)phenyl]methanone
CID 115804609

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone?
The IUPAC name of (2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone (CID 114670773) is (2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone.
What is the SMILES notation for (2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone?
The canonical SMILES for (2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone is CCCn1ncc(Br)c1C(=O)c1cc(OC)ccc1N.
What is the InChIKey of (2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone?
The InChIKey is MXHOILPZAUKAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-3-6-18-13(11(15)8-17-18)14(19)10-7-9(20-2)4-5-12(10)16/h4-5,7-8H,3,6,16H2,1-2H3.
What are the key properties of (2-amino-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone?
(2-amino-5-methoxyphenyl)-(4-bromo-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-5-methoxyphenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 114670773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).