4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile

C18H13BrF3N5 — CID 143770011

IUPAC4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(N)nn1Cc1ccc(Br)nc1
InChIInChI=1S/C18H13BrF3N5/c1-10-16(12-3-4-13(7-23)14(6-12)18(20,21)22)17(24)26-27(10)9-11-2-5-15(19)25-8-11/h2-6,8H,9H2,1H3,(H2,24,26)
InChIKeyIAOMWUWUAYRMNI-UHFFFAOYSA-N
MW436.24 g/mol
LogP4.54
Rot. Bonds3

About 4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile

4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 143770011) has the molecular formula C18H13BrF3N5 and a molecular weight of 436.24 g/mol. Its IUPAC name is 4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID143770011
Molecular FormulaC18H13BrF3N5
Molecular Weight436.24 g/mol
Exact Mass435.03
IUPAC Name4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(N)nn1Cc1ccc(Br)nc1
InChIInChI=1S/C18H13BrF3N5/c1-10-16(12-3-4-13(7-23)14(6-12)18(20,21)22)17(24)26-27(10)9-11-2-5-15(19)25-8-11/h2-6,8H,9H2,1H3,(H2,24,26)
InChIKeyIAOMWUWUAYRMNI-UHFFFAOYSA-N
XLogP4.54
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.24
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile (CID 143770011) is 4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile is Cc1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(N)nn1Cc1ccc(Br)nc1.
What is the InChIKey of 4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IAOMWUWUAYRMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF3N5/c1-10-16(12-3-4-13(7-23)14(6-12)18(20,21)22)17(24)26-27(10)9-11-2-5-15(19)25-8-11/h2-6,8H,9H2,1H3,(H2,24,26).
What are the key properties of 4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 436.24 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-1-[(6-bromo-3-pyridinyl)methyl]-5-methylpyrazol-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143770011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).