5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

C22H23BrFN3O — CID 134146400

IUPAC5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NC1CCCCC1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C22H23BrFN3O/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h6-13,19,21H,1-5,14H2,(H,25,28)
InChIKeyRGXXKRREVVUYBC-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.78
Rot. Bonds3

About 5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide

5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 134146400) has the molecular formula C22H23BrFN3O and a molecular weight of 444.35 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID134146400
Molecular FormulaC22H23BrFN3O
Molecular Weight444.35 g/mol
Exact Mass443.10
IUPAC Name5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NC1CCCCC1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1
InChIInChI=1S/C22H23BrFN3O/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h6-13,19,21H,1-5,14H2,(H,25,28)
InChIKeyRGXXKRREVVUYBC-UHFFFAOYSA-N
XLogP5.78
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide (CID 134146400) is 5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(NC1CCCCC1)N1N=C(c2ccc(Br)cc2)CC1c1ccc(F)cc1.
What is the InChIKey of 5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is RGXXKRREVVUYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h6-13,19,21H,1-5,14H2,(H,25,28).
What are the key properties of 5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide?
5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 444.35 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-cyclohexyl-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 134146400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).