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

C15H11Cl2F3N4O — CID 13127608

IUPACN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide
SMILESCCCC(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H11Cl2F3N4O/c1-2-3-12(25)23-14-8(6-21)7-22-24(14)13-10(16)4-9(5-11(13)17)15(18,19)20/h4-5,7H,2-3H2,1H3,(H,23,25)
InChIKeyHOTPWIKOXMLIKE-UHFFFAOYSA-N
MW391.18 g/mol
LogP4.81
Rot. Bonds4

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

N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide (PubChem CID 13127608) has the molecular formula C15H11Cl2F3N4O and a molecular weight of 391.18 g/mol. Its IUPAC name is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide
PubChem CID13127608
Molecular FormulaC15H11Cl2F3N4O
Molecular Weight391.18 g/mol
Exact Mass390.03
IUPAC NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide
SMILESCCCC(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C15H11Cl2F3N4O/c1-2-3-12(25)23-14-8(6-21)7-22-24(14)13-10(16)4-9(5-11(13)17)15(18,19)20/h4-5,7H,2-3H2,1H3,(H,23,25)
InChIKeyHOTPWIKOXMLIKE-UHFFFAOYSA-N
XLogP4.81
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 54.81
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]butanamide?
The IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide (CID 13127608) is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide.
What is the SMILES notation for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide?
The canonical SMILES for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide is CCCC(=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]butanamide?
The InChIKey is HOTPWIKOXMLIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N4O/c1-2-3-12(25)23-14-8(6-21)7-22-24(14)13-10(16)4-9(5-11(13)17)15(18,19)20/h4-5,7H,2-3H2,1H3,(H,23,25).
What are the key properties of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide?
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide has a molecular weight of 391.18 g/mol, XLogP of 4.81, 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]butanamide is sourced from PubChem (CID 13127608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).