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

C16H13Cl2F3N4O — CID 13127609

IUPACN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H13Cl2F3N4O/c1-3-8(2)15(26)24-14-9(6-22)7-23-25(14)13-11(17)4-10(5-12(13)18)16(19,20)21/h4-5,7-8H,3H2,1-2H3,(H,24,26)
InChIKeyHICYLNOVDNIKSU-UHFFFAOYSA-N
MW405.21 g/mol
LogP5.05
Rot. Bonds4

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

N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide (PubChem CID 13127609) 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]-2-methylbutanamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide
PubChem CID13127609
Molecular FormulaC16H13Cl2F3N4O
Molecular Weight405.21 g/mol
Exact Mass404.04
IUPAC NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H13Cl2F3N4O/c1-3-8(2)15(26)24-14-9(6-22)7-23-25(14)13-11(17)4-10(5-12(13)18)16(19,20)21/h4-5,7-8H,3H2,1-2H3,(H,24,26)
InChIKeyHICYLNOVDNIKSU-UHFFFAOYSA-N
XLogP5.05
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.21
LogP ≤ 55.05
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]-2-methylbutanamide?
The IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide (CID 13127609) is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide.
What is the SMILES notation for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide?
The canonical SMILES for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide is CCC(C)C(=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]-2-methylbutanamide?
The InChIKey is HICYLNOVDNIKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N4O/c1-3-8(2)15(26)24-14-9(6-22)7-23-25(14)13-11(17)4-10(5-12(13)18)16(19,20)21/h4-5,7-8H,3H2,1-2H3,(H,24,26).
What are the key properties of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide?
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2-methylbutanamide has a molecular weight of 405.21 g/mol, XLogP of 5.05, 4 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]-2-methylbutanamide is sourced from PubChem (CID 13127609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).