2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile

C12H11BrN4 — CID 54887453

IUPAC2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
SMILESCn1cc(C(C#N)Nc2ccccc2Br)cn1
InChIInChI=1S/C12H11BrN4/c1-17-8-9(7-15-17)12(6-14)16-11-5-3-2-4-10(11)13/h2-5,7-8,12,16H,1H3
InChIKeyMYCPYAINDDFIOV-UHFFFAOYSA-N
MW291.15 g/mol
LogP2.86
Rot. Bonds3

About 2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile

2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile (PubChem CID 54887453) has the molecular formula C12H11BrN4 and a molecular weight of 291.15 g/mol. Its IUPAC name is 2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
PubChem CID54887453
Molecular FormulaC12H11BrN4
Molecular Weight291.15 g/mol
Exact Mass290.02
IUPAC Name2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
SMILESCn1cc(C(C#N)Nc2ccccc2Br)cn1
InChIInChI=1S/C12H11BrN4/c1-17-8-9(7-15-17)12(6-14)16-11-5-3-2-4-10(11)13/h2-5,7-8,12,16H,1H3
InChIKeyMYCPYAINDDFIOV-UHFFFAOYSA-N
XLogP2.86
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.15
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol
CID 61048451
2-(2-bromoanilino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 113457122
2-(2-bromoanilino)-2-(3-methylimidazol-4-yl)acetonitrile
CID 66118163
2-(3-fluoro-5-methylanilino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 79054970
2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 43115049
2-(2-bromoanilino)-2-(4-bromo-3-fluorophenyl)acetonitrile
CID 81436975
2-(2-bromoanilino)-2-(3-fluorophenyl)acetonitrile
CID 54887451
3-[(2-bromoanilino)-cyanomethyl]benzonitrile
CID 54886944
(2-bromophenyl)-(1-methylpyrazol-4-yl)methanamine
CID 43124230
2-(2-bromoanilino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61210570
2-(2-bromoanilino)-2-(3-hydroxy-4-methoxyphenyl)acetonitrile
CID 61006456
2-(cycloheptylamino)-2-(1-methylpyrazol-4-yl)acetonitrile
CID 54894537

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile (CID 54887453) is 2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile is Cn1cc(C(C#N)Nc2ccccc2Br)cn1.
What is the InChIKey of 2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile?
The InChIKey is MYCPYAINDDFIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4/c1-17-8-9(7-15-17)12(6-14)16-11-5-3-2-4-10(11)13/h2-5,7-8,12,16H,1H3.
What are the key properties of 2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile?
2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile has a molecular weight of 291.15 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 54887453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).