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

C17H13Cl2F3N4O2 — CID 15980079

IUPAC1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1(C(=O)O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C17H13Cl2F3N4O2/c1-15(2)6-16(15,14(27)28)11-10(5-23)25-26(13(11)24)12-8(18)3-7(4-9(12)19)17(20,21)22/h3-4H,6,24H2,1-2H3,(H,27,28)
InChIKeyCMFDCNDYXZOGDY-UHFFFAOYSA-N
MW433.22 g/mol
LogP4.40
Rot. Bonds3

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

1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 15980079) has the molecular formula C17H13Cl2F3N4O2 and a molecular weight of 433.22 g/mol. Its IUPAC name is 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID15980079
Molecular FormulaC17H13Cl2F3N4O2
Molecular Weight433.22 g/mol
Exact Mass432.04
IUPAC Name1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1(C(=O)O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C17H13Cl2F3N4O2/c1-15(2)6-16(15,14(27)28)11-10(5-23)25-26(13(11)24)12-8(18)3-7(4-9(12)19)17(20,21)22/h3-4H,6,24H2,1-2H3,(H,27,28)
InChIKeyCMFDCNDYXZOGDY-UHFFFAOYSA-N
XLogP4.40
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.22
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 15980079) is 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)CC1(C(=O)O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CMFDCNDYXZOGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N4O2/c1-15(2)6-16(15,14(27)28)11-10(5-23)25-26(13(11)24)12-8(18)3-7(4-9(12)19)17(20,21)22/h3-4H,6,24H2,1-2H3,(H,27,28).
What are the key properties of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 433.22 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 15980079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).