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

C15H9Cl2F3N4O2 — CID 67148544

IUPAC1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(=O)O)CC1
InChIInChI=1S/C15H9Cl2F3N4O2/c16-7-3-6(15(18,19)20)4-8(17)11(7)24-12(22)10(9(5-21)23-24)14(1-2-14)13(25)26/h3-4H,1-2,22H2,(H,25,26)
InChIKeyMDBYCIOXTNHKFW-UHFFFAOYSA-N
MW405.16 g/mol
LogP3.77
Rot. Bonds3

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

1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid (PubChem CID 67148544) has the molecular formula C15H9Cl2F3N4O2 and a molecular weight of 405.16 g/mol. Its IUPAC name is 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
PubChem CID67148544
Molecular FormulaC15H9Cl2F3N4O2
Molecular Weight405.16 g/mol
Exact Mass404.01
IUPAC Name1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid
SMILESN#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(=O)O)CC1
InChIInChI=1S/C15H9Cl2F3N4O2/c16-7-3-6(15(18,19)20)4-8(17)11(7)24-12(22)10(9(5-21)23-24)14(1-2-14)13(25)26/h3-4H,1-2,22H2,(H,25,26)
InChIKeyMDBYCIOXTNHKFW-UHFFFAOYSA-N
XLogP3.77
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 53.77
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]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid (CID 67148544) is 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C1(C(=O)O)CC1.
What is the InChIKey of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
The InChIKey is MDBYCIOXTNHKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N4O2/c16-7-3-6(15(18,19)20)4-8(17)11(7)24-12(22)10(9(5-21)23-24)14(1-2-14)13(25)26/h3-4H,1-2,22H2,(H,25,26).
What are the key properties of 1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid?
1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopropane-1-carboxylic acid has a molecular weight of 405.16 g/mol, XLogP of 3.77, 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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67148544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).