2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide

C14H10Cl2F3N5O — CID 12001830

IUPAC2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide
SMILESCC(C(N)=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H10Cl2F3N5O/c1-5(13(22)25)10-9(4-20)23-24(12(10)21)11-7(15)2-6(3-8(11)16)14(17,18)19/h2-3,5H,21H2,1H3,(H2,22,25)
InChIKeyQWXOVGSPJNEZKB-UHFFFAOYSA-N
MW392.17 g/mol
LogP3.24
Rot. Bonds3

About 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide

2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide (PubChem CID 12001830) has the molecular formula C14H10Cl2F3N5O and a molecular weight of 392.17 g/mol. Its IUPAC name is 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide
PubChem CID12001830
Molecular FormulaC14H10Cl2F3N5O
Molecular Weight392.17 g/mol
Exact Mass391.02
IUPAC Name2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide
SMILESCC(C(N)=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C14H10Cl2F3N5O/c1-5(13(22)25)10-9(4-20)23-24(12(10)21)11-7(15)2-6(3-8(11)16)14(17,18)19/h2-3,5H,21H2,1H3,(H2,22,25)
InChIKeyQWXOVGSPJNEZKB-UHFFFAOYSA-N
XLogP3.24
TPSA110.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide?
The IUPAC name of 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide (CID 12001830) is 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide.
What is the SMILES notation for 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide?
The canonical SMILES for 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide is CC(C(N)=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide?
The InChIKey is QWXOVGSPJNEZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N5O/c1-5(13(22)25)10-9(4-20)23-24(12(10)21)11-7(15)2-6(3-8(11)16)14(17,18)19/h2-3,5H,21H2,1H3,(H2,22,25).
What are the key properties of 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide?
2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide has a molecular weight of 392.17 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 12001830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).