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

C13H7Cl2F3N4O — CID 13127673

IUPACN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7Cl2F3N4O/c1-6(23)21-12-7(4-19)5-20-22(12)11-9(14)2-8(3-10(11)15)13(16,17)18/h2-3,5H,1H3,(H,21,23)
InChIKeyTTYMOUPAUYZJOJ-UHFFFAOYSA-N
MW363.13 g/mol
LogP4.03
Rot. Bonds2

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

N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide (PubChem CID 13127673) has the molecular formula C13H7Cl2F3N4O and a molecular weight of 363.13 g/mol. Its IUPAC name is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
PubChem CID13127673
Molecular FormulaC13H7Cl2F3N4O
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC NameN-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C#N)cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7Cl2F3N4O/c1-6(23)21-12-7(4-19)5-20-22(12)11-9(14)2-8(3-10(11)15)13(16,17)18/h2-3,5H,1H3,(H,21,23)
InChIKeyTTYMOUPAUYZJOJ-UHFFFAOYSA-N
XLogP4.03
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Amino-4-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
CID 119322
5-Acetamino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 22618634
N-{3-Cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}acetamide
CID 22618613
2-Chloro-N-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}acetamide
CID 123228523
N-Acetyl-N'-{3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl}thiourea
CID 139072416
5-Acetamido-1-(O-chlorophenyl)-pyrazole-4-carbonitrile
CID 219745
M&B 39279
CID 163845
4-Cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)-5-ethoxycarbonylamino-3-trifluoromethylpyrazole
CID 10183087
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazol-3-yl]-2,2-dimethylpropanamide
CID 10205595
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrazol-3-yl]cyclopropanecarboxamide
CID 10226284
4-Cyano-5-methylamino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-trifluoromethylpyrazole
CID 10294562
2-[5-Amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide
CID 12001830

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The IUPAC name of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide (CID 13127673) is N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide.
What is the SMILES notation for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The canonical SMILES for N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide is CC(=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]acetamide?
The InChIKey is TTYMOUPAUYZJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N4O/c1-6(23)21-12-7(4-19)5-20-22(12)11-9(14)2-8(3-10(11)15)13(16,17)18/h2-3,5H,1H3,(H,21,23).
What are the key properties of N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide has a molecular weight of 363.13 g/mol, XLogP of 4.03, 2 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]acetamide is sourced from PubChem (CID 13127673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).