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

C12H11BrClN3O — CID 114670517

IUPAC(3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Cl)c1C(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C12H11BrClN3O/c1-2-17-11(10(14)6-16-17)12(18)7-3-8(13)5-9(15)4-7/h3-6H,2,15H2,1H3
InChIKeyHPPSFZNDDIAVPX-UHFFFAOYSA-N
MW328.60 g/mol
LogP3.13
Rot. Bonds3

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

(3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone (PubChem CID 114670517) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is (3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
PubChem CID114670517
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name(3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
SMILESCCn1ncc(Cl)c1C(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C12H11BrClN3O/c1-2-17-11(10(14)6-16-17)12(18)7-3-8(13)5-9(15)4-7/h3-6H,2,15H2,1H3
InChIKeyHPPSFZNDDIAVPX-UHFFFAOYSA-N
XLogP3.13
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 53.13
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-chloro-1-ethylpyrazol-5-yl)methanone
CID 114671121
(4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114668108
(3-bromo-5-chlorophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 107944773
(4-chloro-1-ethylpyrazol-5-yl)-(2,4-dibromophenyl)methanone
CID 114019163
(4-chloro-1-ethylpyrazol-5-yl)-(3-chlorophenyl)methanone
CID 54068469
(3-bromo-5-chlorophenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 107944833
(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dibromothiophen-3-yl)methanone
CID 107967803
(4-bromo-3,5-dimethylphenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114642895
(3-aminophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114668097
(4-amino-3-bromophenyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669787
(4-chloro-1-ethylpyrazol-5-yl)-(1,3-diethylpyrazol-5-yl)methanone
CID 105130314
(3-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanone
CID 114642070

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The IUPAC name of (3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone (CID 114670517) is (3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone.
What is the SMILES notation for (3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The canonical SMILES for (3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone is CCn1ncc(Cl)c1C(=O)c1cc(N)cc(Br)c1.
What is the InChIKey of (3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone?
The InChIKey is HPPSFZNDDIAVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c1-2-17-11(10(14)6-16-17)12(18)7-3-8(13)5-9(15)4-7/h3-6H,2,15H2,1H3.
What are the key properties of (3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone?
(3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone has a molecular weight of 328.60 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone is sourced from PubChem (CID 114670517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).