1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid

C25H24Cl2F3N5O3 — CID 89466656

IUPAC1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24Cl2F3N5O3/c1-14(31-24(37)38)20-21(23(36)33-34-11-3-2-4-12-34)32-35(19-10-9-17(26)13-18(19)27)22(20)15-5-7-16(8-6-15)25(28,29)30/h5-10,13-14,31H,2-4,11-12H2,1H3,(H,33,36)(H,37,38)
InChIKeyHXSHBKNNSZBJSR-UHFFFAOYSA-N
MW570.40 g/mol
LogP6.32
Rot. Bonds6

About 1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid

1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid (PubChem CID 89466656) has the molecular formula C25H24Cl2F3N5O3 and a molecular weight of 570.40 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid
PubChem CID89466656
Molecular FormulaC25H24Cl2F3N5O3
Molecular Weight570.40 g/mol
Exact Mass569.12
IUPAC Name1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H24Cl2F3N5O3/c1-14(31-24(37)38)20-21(23(36)33-34-11-3-2-4-12-34)32-35(19-10-9-17(26)13-18(19)27)22(20)15-5-7-16(8-6-15)25(28,29)30/h5-10,13-14,31H,2-4,11-12H2,1H3,(H,33,36)(H,37,38)
InChIKeyHXSHBKNNSZBJSR-UHFFFAOYSA-N
XLogP6.32
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.40
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid (CID 89466656) is 1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid is CC(NC(=O)O)c1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid?
The InChIKey is HXSHBKNNSZBJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2F3N5O3/c1-14(31-24(37)38)20-21(23(36)33-34-11-3-2-4-12-34)32-35(19-10-9-17(26)13-18(19)27)22(20)15-5-7-16(8-6-15)25(28,29)30/h5-10,13-14,31H,2-4,11-12H2,1H3,(H,33,36)(H,37,38).
What are the key properties of 1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid?
1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid has a molecular weight of 570.40 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)-3-(piperidin-1-ylcarbamoyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylcarbamic acid is sourced from PubChem (CID 89466656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).