(4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone

C13H12BrCl2N3O — CID 114671119

IUPAC(4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(Br)c1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C13H12BrCl2N3O/c1-2-3-19-12(8(14)6-18-19)13(20)7-4-9(15)11(17)10(16)5-7/h4-6H,2-3,17H2,1H3
InChIKeyAAJJZGQGUFJYHM-UHFFFAOYSA-N
MW377.07 g/mol
LogP4.18
Rot. Bonds4

About (4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone

(4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone (PubChem CID 114671119) has the molecular formula C13H12BrCl2N3O and a molecular weight of 377.07 g/mol. Its IUPAC name is (4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
PubChem CID114671119
Molecular FormulaC13H12BrCl2N3O
Molecular Weight377.07 g/mol
Exact Mass374.95
IUPAC Name(4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(Br)c1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C13H12BrCl2N3O/c1-2-3-19-12(8(14)6-18-19)13(20)7-4-9(15)11(17)10(16)5-7/h4-6H,2-3,17H2,1H3
InChIKeyAAJJZGQGUFJYHM-UHFFFAOYSA-N
XLogP4.18
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.07
LogP ≤ 54.18
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-amino-3,5-dichlorophenyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114671126
(4-amino-3,5-dichlorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114671121
(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669787
(4-bromo-1-propylpyrazol-5-yl)-(2-chlorophenyl)methanone
CID 114639691
(4-bromo-1-propylpyrazol-5-yl)-(2,4-dichlorophenyl)methanone
CID 115804491
(4-bromo-2-chlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 115804548
(3-bromo-5-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 107944773
(4-bromo-3,5-dimethylphenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114642895
(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669776
(4-bromo-1-propylpyrazol-5-yl)-(4-tert-butylphenyl)methanone
CID 115804503
(4-bromo-1-propylpyrazol-5-yl)-[4-(dimethylamino)phenyl]methanone
CID 105130506
(4-chloro-1-propylpyrazol-5-yl)-(3,5-difluorophenyl)methanone
CID 114639545

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone?
The IUPAC name of (4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone (CID 114671119) is (4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone.
What is the SMILES notation for (4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone?
The canonical SMILES for (4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone is CCCn1ncc(Br)c1C(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of (4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone?
The InChIKey is AAJJZGQGUFJYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2N3O/c1-2-3-19-12(8(14)6-18-19)13(20)7-4-9(15)11(17)10(16)5-7/h4-6H,2-3,17H2,1H3.
What are the key properties of (4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone?
(4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone has a molecular weight of 377.07 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 114671119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).