(4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine

C12H9BrF5N3 — CID 105039998

IUPAC(4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESCCn1ncc(Br)c1C(N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9BrF5N3/c1-2-21-12(4(13)3-20-21)11(19)5-6(14)8(16)10(18)9(17)7(5)15/h3,11H,2,19H2,1H3
InChIKeyBHVMAWLUNRXVRN-UHFFFAOYSA-N
MW370.12 g/mol
LogP3.41
Rot. Bonds3

About (4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine

(4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine (PubChem CID 105039998) has the molecular formula C12H9BrF5N3 and a molecular weight of 370.12 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine
PubChem CID105039998
Molecular FormulaC12H9BrF5N3
Molecular Weight370.12 g/mol
Exact Mass368.99
IUPAC Name(4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine
SMILESCCn1ncc(Br)c1C(N)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9BrF5N3/c1-2-21-12(4(13)3-20-21)11(19)5-6(14)8(16)10(18)9(17)7(5)15/h3,11H,2,19H2,1H3
InChIKeyBHVMAWLUNRXVRN-UHFFFAOYSA-N
XLogP3.41
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.12
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-1-ethylpyrazol-5-yl)-(3,5-dibromophenyl)methanamine
CID 107977457
(4-bromo-2,6-difluorophenyl)-(4-bromo-1-propylpyrazol-5-yl)methanamine
CID 105041548
(4-bromo-1-ethylpyrazol-5-yl)-(4-chloro-3-fluorophenyl)methanamine
CID 114025411
(4-bromo-1-ethylpyrazol-5-yl)-(3-bromothiophen-2-yl)methanamine
CID 105040396
(4-bromo-1-ethylpyrazol-5-yl)-pyridazin-4-ylmethanamine
CID 105182914
(4-bromo-1-ethylpyrazol-5-yl)-(3-bromophenyl)methanamine
CID 114646651
(4-bromo-1-ethylpyrazol-5-yl)-(3,5-dimethoxyphenyl)methanamine
CID 105040325
(4-bromo-1-ethylpyrazol-5-yl)-(4-methyl-3-pyridinyl)methanamine
CID 114877972
1-(4-bromo-1-ethylpyrazol-5-yl)pentan-1-amine
CID 114657499
(4-bromo-1-ethylpyrazol-5-yl)-(2,6-dimethyl-3-pyridinyl)methanamine
CID 105182910
(4-bromo-1-ethylpyrazol-5-yl)-(5-chloro-2-pyridinyl)methanamine
CID 114658333
(4-bromo-1-ethylpyrazol-5-yl)-(4-methyl-1,3-thiazol-5-yl)methanamine
CID 105182878

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine (CID 105039998) is (4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The canonical SMILES for (4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine is CCn1ncc(Br)c1C(N)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
The InChIKey is BHVMAWLUNRXVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF5N3/c1-2-21-12(4(13)3-20-21)11(19)5-6(14)8(16)10(18)9(17)7(5)15/h3,11H,2,19H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine?
(4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine has a molecular weight of 370.12 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-5-yl)-(2,3,4,5,6-pentafluorophenyl)methanamine is sourced from PubChem (CID 105039998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).