N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide

C15H11Cl2F3N4O — CID 70521608

IUPACN-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
SMILESCCCC(=O)Nc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C#N
InChIInChI=1S/C15H11Cl2F3N4O/c1-2-3-11(25)22-14-8(6-21)13(23-24-14)12-9(16)4-7(5-10(12)17)15(18,19)20/h4-5H,2-3H2,1H3,(H2,22,23,24,25)
InChIKeyOHTBFNWZEZCYCH-UHFFFAOYSA-N
MW391.18 g/mol
LogP5.01
Rot. Bonds4

About N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide

N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide (PubChem CID 70521608) has the molecular formula C15H11Cl2F3N4O and a molecular weight of 391.18 g/mol. Its IUPAC name is N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide.

Molecular Properties

Compound NameN-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
PubChem CID70521608
Molecular FormulaC15H11Cl2F3N4O
Molecular Weight391.18 g/mol
Exact Mass390.03
IUPAC NameN-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
SMILESCCCC(=O)Nc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C#N
InChIInChI=1S/C15H11Cl2F3N4O/c1-2-3-11(25)22-14-8(6-21)13(23-24-14)12-9(16)4-7(5-10(12)17)15(18,19)20/h4-5H,2-3H2,1H3,(H2,22,23,24,25)
InChIKeyOHTBFNWZEZCYCH-UHFFFAOYSA-N
XLogP5.01
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.18
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-cyano-5-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]acetamide
CID 88729083
3-amino-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
CID 70497454
N-[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-cyanopyrazol-5-yl]butanamide
CID 13127718
5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-iodo-1H-pyrazole-3-carbonitrile
CID 54153358
N-[5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-1H-pyrazol-3-yl]-2,2-dimethylpropanamide
CID 151014457
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] pentanoate
CID 2405035
N-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]butanamide
CID 84565030
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
N-[6-(4-chlorophenyl)-1H-indazol-3-yl]butanamide
CID 22319587
2-(6-chloro-4-methyl-3-pyridinyl)-N-(4-cyano-5-propan-2-yl-1H-pyrazol-3-yl)acetamide
CID 167840015
2-(butanoylamino)-5-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]benzamide
CID 139521347
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18929427

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide?
The IUPAC name of N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide (CID 70521608) is N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide.
What is the SMILES notation for N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide?
The canonical SMILES for N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide is CCCC(=O)Nc1n[nH]c(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1C#N.
What is the InChIKey of N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide?
The InChIKey is OHTBFNWZEZCYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2F3N4O/c1-2-3-11(25)22-14-8(6-21)13(23-24-14)12-9(16)4-7(5-10(12)17)15(18,19)20/h4-5H,2-3H2,1H3,(H2,22,23,24,25).
What are the key properties of N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide?
N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide has a molecular weight of 391.18 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide is sourced from PubChem (CID 70521608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).