3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

C22H22BrCl2FN4O — CID 15987003

IUPAC3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1CF
InChIInChI=1S/C22H22BrCl2FN4O/c23-15-6-4-14(5-7-15)21-17(13-26)20(22(31)28-29-10-2-1-3-11-29)27-30(21)19-9-8-16(24)12-18(19)25/h4-9,12,17,21H,1-3,10-11,13H2,(H,28,31)
InChIKeyUQTRMNHMAYRNED-UHFFFAOYSA-N
MW528.25 g/mol
LogP5.78
Rot. Bonds5

About 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide

3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 15987003) has the molecular formula C22H22BrCl2FN4O and a molecular weight of 528.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
PubChem CID15987003
Molecular FormulaC22H22BrCl2FN4O
Molecular Weight528.25 g/mol
Exact Mass526.03
IUPAC Name3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
SMILESO=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1CF
InChIInChI=1S/C22H22BrCl2FN4O/c23-15-6-4-14(5-7-15)21-17(13-26)20(22(31)28-29-10-2-1-3-11-29)27-30(21)19-9-8-16(24)12-18(19)25/h4-9,12,17,21H,1-3,10-11,13H2,(H,28,31)
InChIKeyUQTRMNHMAYRNED-UHFFFAOYSA-N
XLogP5.78
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.25
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide (CID 15987003) is 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is O=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Br)cc2)C1CF.
What is the InChIKey of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is UQTRMNHMAYRNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrCl2FN4O/c23-15-6-4-14(5-7-15)21-17(13-26)20(22(31)28-29-10-2-1-3-11-29)27-30(21)19-9-8-16(24)12-18(19)25/h4-9,12,17,21H,1-3,10-11,13H2,(H,28,31).
What are the key properties of 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide?
3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 528.25 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(2,4-dichlorophenyl)-4-(fluoromethyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 15987003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).