N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide

C16H13Cl2F3N4O — CID 13127613

IUPACN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide
SMILESCCCCC(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H13Cl2F3N4O/c1-2-3-4-13(26)24-15-9(7-22)8-23-25(15)14-11(17)5-10(6-12(14)18)16(19,20)21/h5-6,8H,2-4H2,1H3,(H,24,26)
InChIKeyIINNRARJNARGSR-UHFFFAOYSA-N
MW405.21 g/mol
LogP5.20
Rot. Bonds5

About N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide

N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide (PubChem CID 13127613) has the molecular formula C16H13Cl2F3N4O and a molecular weight of 405.21 g/mol. Its IUPAC name is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide
PubChem CID13127613
Molecular FormulaC16H13Cl2F3N4O
Molecular Weight405.21 g/mol
Exact Mass404.04
IUPAC NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide
SMILESCCCCC(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H13Cl2F3N4O/c1-2-3-4-13(26)24-15-9(7-22)8-23-25(15)14-11(17)5-10(6-12(14)18)16(19,20)21/h5-6,8H,2-4H2,1H3,(H,24,26)
InChIKeyIINNRARJNARGSR-UHFFFAOYSA-N
XLogP5.20
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.21
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide?
The IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide (CID 13127613) is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide.
What is the SMILES notation for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide?
The canonical SMILES for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide is CCCCC(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide?
The InChIKey is IINNRARJNARGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O/c1-2-3-4-13(26)24-15-9(7-22)8-23-25(15)14-11(17)5-10(6-12(14)18)16(19,20)21/h5-6,8H,2-4H2,1H3,(H,24,26).
What are the key properties of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide?
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide has a molecular weight of 405.21 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]pentanamide is sourced from PubChem (CID 13127613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).