2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid

C26H28Cl2F3N3O4 — CID 69114226

IUPAC2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCC(F)(F)F)cc1.NC1CCCCC1O
InChIInChI=1S/C20H15Cl2F3N2O3.C6H13NO/c1-11-17(19(28)29)26-27(16-7-4-13(21)10-15(16)22)18(11)12-2-5-14(6-3-12)30-9-8-20(23,24)25;7-5-3-1-2-4-6(5)8/h2-7,10H,8-9H2,1H3,(H,28,29);5-6,8H,1-4,7H2
InChIKeyVOBYQXUJYMDNIS-UHFFFAOYSA-N
MW574.43 g/mol
LogP6.43
Rot. Bonds6

About 2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid

2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid (PubChem CID 69114226) has the molecular formula C26H28Cl2F3N3O4 and a molecular weight of 574.43 g/mol. Its IUPAC name is 2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid
PubChem CID69114226
Molecular FormulaC26H28Cl2F3N3O4
Molecular Weight574.43 g/mol
Exact Mass573.14
IUPAC Name2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCC(F)(F)F)cc1.NC1CCCCC1O
InChIInChI=1S/C20H15Cl2F3N2O3.C6H13NO/c1-11-17(19(28)29)26-27(16-7-4-13(21)10-15(16)22)18(11)12-2-5-14(6-3-12)30-9-8-20(23,24)25;7-5-3-1-2-4-6(5)8/h2-7,10H,8-9H2,1H3,(H,28,29);5-6,8H,1-4,7H2
InChIKeyVOBYQXUJYMDNIS-UHFFFAOYSA-N
XLogP6.43
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.43
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid (CID 69114226) is 2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCC(F)(F)F)cc1.NC1CCCCC1O.
What is the InChIKey of 2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid?
The InChIKey is VOBYQXUJYMDNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2F3N2O3.C6H13NO/c1-11-17(19(28)29)26-27(16-7-4-13(21)10-15(16)22)18(11)12-2-5-14(6-3-12)30-9-8-20(23,24)25;7-5-3-1-2-4-6(5)8/h2-7,10H,8-9H2,1H3,(H,28,29);5-6,8H,1-4,7H2.
What are the key properties of 2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid?
2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid has a molecular weight of 574.43 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminocyclohexan-1-ol;1-(2,4-dichlorophenyl)-4-methyl-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 69114226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).