N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C20H15BrFN3O2 — CID 90576385

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C20H15BrFN3O2/c21-15-4-3-5-17(12-15)27-11-2-1-10-23-20(26)19-13-18(24-25-19)14-6-8-16(22)9-7-14/h3-9,12-13H,10-11H2,(H,23,26)(H,24,25)
InChIKeyHCLULJLCYGEKKP-UHFFFAOYSA-N
MW428.26 g/mol
LogP3.79
Rot. Bonds5

About N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90576385) has the molecular formula C20H15BrFN3O2 and a molecular weight of 428.26 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID90576385
Molecular FormulaC20H15BrFN3O2
Molecular Weight428.26 g/mol
Exact Mass427.03
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCC#CCOc1cccc(Br)c1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C20H15BrFN3O2/c21-15-4-3-5-17(12-15)27-11-2-1-10-23-20(26)19-13-18(24-25-19)14-6-8-16(22)9-7-14/h3-9,12-13H,10-11H2,(H,23,26)(H,24,25)
InChIKeyHCLULJLCYGEKKP-UHFFFAOYSA-N
XLogP3.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.26
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576392
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565
1-[4-(3-bromophenoxy)but-2-ynyl]-3-[(4-fluorophenyl)methyl]urea
CID 90576667
N-[4-(3-bromophenoxy)but-2-ynyl]-3,4-difluorobenzamide
CID 90576480
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90577593
3-(4-fluorophenyl)-N-[3-(2-fluorophenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90547769
N-[(3-bromophenyl)methyl]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46856990
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576498
N-[4-(3-bromophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576539
N-[4-(3-bromophenoxy)but-2-ynyl]naphthalene-1-carboxamide
CID 90576497
N-[4-(3-bromophenoxy)but-2-ynyl]-4-fluorobenzenesulfonamide
CID 90576682
N-[(3-bromophenyl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 46857012

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 90576385) is N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is O=C(NCC#CCOc1cccc(Br)c1)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is HCLULJLCYGEKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O2/c21-15-4-3-5-17(12-15)27-11-2-1-10-23-20(26)19-13-18(24-25-19)14-6-8-16(22)9-7-14/h3-9,12-13H,10-11H2,(H,23,26)(H,24,25).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 428.26 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90576385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).