4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid

C20H19Cl2F3N4O3 — CID 135384113

IUPAC4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)cc1Cl
InChIInChI=1S/C20H19Cl2F3N4O3/c21-13-1-2-14(20(23,24)25)12(7-13)8-27-10-19(11-27)3-5-28(6-4-19)18(32)29-9-15(22)16(26-29)17(30)31/h1-2,7,9H,3-6,8,10-11H2,(H,30,31)
InChIKeyLMMKQUVUTFBHHA-UHFFFAOYSA-N
MW491.30 g/mol
LogP4.47
Rot. Bonds3

About 4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid

4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384113) has the molecular formula C20H19Cl2F3N4O3 and a molecular weight of 491.30 g/mol. Its IUPAC name is 4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384113
Molecular FormulaC20H19Cl2F3N4O3
Molecular Weight491.30 g/mol
Exact Mass490.08
IUPAC Name4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1nn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)cc1Cl
InChIInChI=1S/C20H19Cl2F3N4O3/c21-13-1-2-14(20(23,24)25)12(7-13)8-27-10-19(11-27)3-5-28(6-4-19)18(32)29-9-15(22)16(26-29)17(30)31/h1-2,7,9H,3-6,8,10-11H2,(H,30,31)
InChIKeyLMMKQUVUTFBHHA-UHFFFAOYSA-N
XLogP4.47
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid (CID 135384113) is 4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1nn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)cc1Cl.
What is the InChIKey of 4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is LMMKQUVUTFBHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N4O3/c21-13-1-2-14(20(23,24)25)12(7-13)8-27-10-19(11-27)3-5-28(6-4-19)18(32)29-9-15(22)16(26-29)17(30)31/h1-2,7,9H,3-6,8,10-11H2,(H,30,31).
What are the key properties of 4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid?
4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 491.30 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).