(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone

C13H13BrClN3O — CID 114669787

IUPAC(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(Cl)c1C(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C13H13BrClN3O/c1-2-5-18-12(10(15)7-17-18)13(19)8-3-4-11(16)9(14)6-8/h3-4,6-7H,2,5,16H2,1H3
InChIKeyTXHICNPMMAKXMS-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.52
Rot. Bonds4

About (4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone

(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone (PubChem CID 114669787) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
PubChem CID114669787
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
SMILESCCCn1ncc(Cl)c1C(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C13H13BrClN3O/c1-2-5-18-12(10(15)7-17-18)13(19)8-3-4-11(16)9(14)6-8/h3-4,6-7H,2,5,16H2,1H3
InChIKeyTXHICNPMMAKXMS-UHFFFAOYSA-N
XLogP3.52
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.52
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-fluorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114667997
(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-chloro-1-propylpyrazol-5-yl)-(3-methylphenyl)methanone
CID 114639191
(4-amino-3,5-dichlorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanone
CID 114671119
(4-amino-3-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669775
(4-chloro-1-propylpyrazol-5-yl)-(2-methyl-4-pyridinyl)methanone
CID 106754783
(2-bromo-4-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 107996709
(4-chloro-1-propylpyrazol-5-yl)-(3,5-difluorophenyl)methanone
CID 114639545
(3-bromo-4-methylphenyl)-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115802620
(4-amino-3-bromophenyl)-(4-bromo-1-methylpyrazol-5-yl)methanone
CID 114669784
(4-amino-3-chlorophenyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669776

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone?
The IUPAC name of (4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone (CID 114669787) is (4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone is CCCn1ncc(Cl)c1C(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of (4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone?
The InChIKey is TXHICNPMMAKXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c1-2-5-18-12(10(15)7-17-18)13(19)8-3-4-11(16)9(14)6-8/h3-4,6-7H,2,5,16H2,1H3.
What are the key properties of (4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone?
(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone has a molecular weight of 342.62 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone is sourced from PubChem (CID 114669787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).