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

C22H20BrN3O4 — CID 90576392

IUPACN-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCC#CCOc3cccc(Br)c3)[nH]n2)c1
InChIInChI=1S/C22H20BrN3O4/c1-28-16-8-9-21(29-2)18(13-16)19-14-20(26-25-19)22(27)24-10-3-4-11-30-17-7-5-6-15(23)12-17/h5-9,12-14H,10-11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyFSUBJVTVDIPHDR-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.67
Rot. Bonds7

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

N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90576392) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID90576392
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC NameN-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)NCC#CCOc3cccc(Br)c3)[nH]n2)c1
InChIInChI=1S/C22H20BrN3O4/c1-28-16-8-9-21(29-2)18(13-16)19-14-20(26-25-19)22(27)24-10-3-4-11-30-17-7-5-6-15(23)12-17/h5-9,12-14H,10-11H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyFSUBJVTVDIPHDR-UHFFFAOYSA-N
XLogP3.67
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
N-[4-(2-fluorophenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90574577
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90577593
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576097
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90549359
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90580562
3-(2,5-dimethoxyphenyl)-N-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2047421
N-(4-pyridin-3-yloxybut-2-ynyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90579027
N-[4-(3-bromophenoxy)but-2-ynyl]-2,5-dichlorobenzamide
CID 90576482
3-(2,5-dimethoxyphenyl)-1-methyl-N-[4-[(6-methyl-3-pyridinyl)oxy]but-2-ynyl]pyrazole-5-carboxamide
CID 90579434
N-[4-(3-bromophenoxy)but-2-ynyl]-4-propan-2-yloxybenzamide
CID 90576459
N-[4-(3-bromophenoxy)but-2-ynyl]-2,4-difluorobenzamide
CID 90576565

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90576392) is N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)NCC#CCOc3cccc(Br)c3)[nH]n2)c1.
What is the InChIKey of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is FSUBJVTVDIPHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-28-16-8-9-21(29-2)18(13-16)19-14-20(26-25-19)22(27)24-10-3-4-11-30-17-7-5-6-15(23)12-17/h5-9,12-14H,10-11H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 470.32 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90576392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).