5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide

C22H21BrF2N4O — CID 147105499

IUPAC5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide
SMILESCn1nc(C2CCC(c3ccccc3)C2)c(C(=O)Nc2cc(F)c(F)c(Br)c2)c1N
InChIInChI=1S/C22H21BrF2N4O/c1-29-21(26)18(22(30)27-15-10-16(23)19(25)17(24)11-15)20(28-29)14-8-7-13(9-14)12-5-3-2-4-6-12/h2-6,10-11,13-14H,7-9,26H2,1H3,(H,27,30)
InChIKeyBLMBOPIJDLLCFE-UHFFFAOYSA-N
MW475.34 g/mol
LogP5.35
Rot. Bonds4

About 5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide

5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide (PubChem CID 147105499) has the molecular formula C22H21BrF2N4O and a molecular weight of 475.34 g/mol. Its IUPAC name is 5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide
PubChem CID147105499
Molecular FormulaC22H21BrF2N4O
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC Name5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide
SMILESCn1nc(C2CCC(c3ccccc3)C2)c(C(=O)Nc2cc(F)c(F)c(Br)c2)c1N
InChIInChI=1S/C22H21BrF2N4O/c1-29-21(26)18(22(30)27-15-10-16(23)19(25)17(24)11-15)20(28-29)14-8-7-13(9-14)12-5-3-2-4-6-12/h2-6,10-11,13-14H,7-9,26H2,1H3,(H,27,30)
InChIKeyBLMBOPIJDLLCFE-UHFFFAOYSA-N
XLogP5.35
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide (CID 147105499) is 5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide is Cn1nc(C2CCC(c3ccccc3)C2)c(C(=O)Nc2cc(F)c(F)c(Br)c2)c1N.
What is the InChIKey of 5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide?
The InChIKey is BLMBOPIJDLLCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N4O/c1-29-21(26)18(22(30)27-15-10-16(23)19(25)17(24)11-15)20(28-29)14-8-7-13(9-14)12-5-3-2-4-6-12/h2-6,10-11,13-14H,7-9,26H2,1H3,(H,27,30).
What are the key properties of 5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide?
5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide has a molecular weight of 475.34 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(3-bromo-4,5-difluorophenyl)-1-methyl-3-(3-phenylcyclopentyl)pyrazole-4-carboxamide is sourced from PubChem (CID 147105499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).