1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile

C12H8ClF3N4 — CID 13281506

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile
SMILESCNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8ClF3N4/c1-18-11-7(5-17)6-19-20(11)10-3-2-8(4-9(10)13)12(14,15)16/h2-4,6,18H,1H3
InChIKeyYIIGYHZOBUKFHQ-UHFFFAOYSA-N
MW300.67 g/mol
LogP3.46
Rot. Bonds2

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile

1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile (PubChem CID 13281506) has the molecular formula C12H8ClF3N4 and a molecular weight of 300.67 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile
PubChem CID13281506
Molecular FormulaC12H8ClF3N4
Molecular Weight300.67 g/mol
Exact Mass300.04
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile
SMILESCNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H8ClF3N4/c1-18-11-7(5-17)6-19-20(11)10-3-2-8(4-9(10)13)12(14,15)16/h2-4,6,18H,1H3
InChIKeyYIIGYHZOBUKFHQ-UHFFFAOYSA-N
XLogP3.46
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.67
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile (CID 13281506) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile is CNc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile?
The InChIKey is YIIGYHZOBUKFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N4/c1-18-11-7(5-17)6-19-20(11)10-3-2-8(4-9(10)13)12(14,15)16/h2-4,6,18H,1H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile?
1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile has a molecular weight of 300.67 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-5-(methylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 13281506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).