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

C16H11Cl2F3N4O — CID 13127610

IUPACN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide
SMILESN#Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(=O)C1CCC1
InChIInChI=1S/C16H11Cl2F3N4O/c17-11-4-10(16(19,20)21)5-12(18)13(11)25-14(9(6-22)7-23-25)24-15(26)8-2-1-3-8/h4-5,7-8H,1-3H2,(H,24,26)
InChIKeyWTSMLIPRCHLUSE-UHFFFAOYSA-N
MW403.19 g/mol
LogP4.81
Rot. Bonds3

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

N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide (PubChem CID 13127610) has the molecular formula C16H11Cl2F3N4O and a molecular weight of 403.19 g/mol. Its IUPAC name is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide
PubChem CID13127610
Molecular FormulaC16H11Cl2F3N4O
Molecular Weight403.19 g/mol
Exact Mass402.03
IUPAC NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide
SMILESN#Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(=O)C1CCC1
InChIInChI=1S/C16H11Cl2F3N4O/c17-11-4-10(16(19,20)21)5-12(18)13(11)25-14(9(6-22)7-23-25)24-15(26)8-2-1-3-8/h4-5,7-8H,1-3H2,(H,24,26)
InChIKeyWTSMLIPRCHLUSE-UHFFFAOYSA-N
XLogP4.81
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
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]cyclobutanecarboxamide?
The IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide (CID 13127610) is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide is N#Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1NC(=O)C1CCC1.
What is the InChIKey of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide?
The InChIKey is WTSMLIPRCHLUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N4O/c17-11-4-10(16(19,20)21)5-12(18)13(11)25-14(9(6-22)7-23-25)24-15(26)8-2-1-3-8/h4-5,7-8H,1-3H2,(H,24,26).
What are the key properties of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide?
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]cyclobutanecarboxamide has a molecular weight of 403.19 g/mol, XLogP of 4.81, 3 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]cyclobutanecarboxamide is sourced from PubChem (CID 13127610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).