N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

C20H18BrN3O2 — CID 56573525

IUPACN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCc1nn(C)c(NC(=O)c2ccc3c(c2)CCO3)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c1-12-18(13-3-6-16(21)7-4-13)19(24(2)23-12)22-20(25)15-5-8-17-14(11-15)9-10-26-17/h3-8,11H,9-10H2,1-2H3,(H,22,25)
InChIKeyIEVSMRRGDAWETJ-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.35
Rot. Bonds3

About N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (PubChem CID 56573525) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
PubChem CID56573525
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
SMILESCc1nn(C)c(NC(=O)c2ccc3c(c2)CCO3)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c1-12-18(13-3-6-16(21)7-4-13)19(24(2)23-12)22-20(25)15-5-8-17-14(11-15)9-10-26-17/h3-8,11H,9-10H2,1-2H3,(H,22,25)
InChIKeyIEVSMRRGDAWETJ-UHFFFAOYSA-N
XLogP4.35
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,4-dicarboxamide
CID 56575763
N-(2,5-dimethylpyrazol-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46412653
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-4-pyrrol-1-ylbenzamide
CID 56536302
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide
CID 56536132
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56575797
3-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)-4-methylbenzamide
CID 79466753
2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride
CID 86813996
N-(5-bromo-2-morpholin-4-ylphenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 55582875
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-methylphenyl)sulfanylacetamide
CID 56536076
N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 32580860
3-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)-5-methylbenzamide
CID 104852259
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46583863

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide (CID 56573525) is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is Cc1nn(C)c(NC(=O)c2ccc3c(c2)CCO3)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
The InChIKey is IEVSMRRGDAWETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-12-18(13-3-6-16(21)7-4-13)19(24(2)23-12)22-20(25)15-5-8-17-14(11-15)9-10-26-17/h3-8,11H,9-10H2,1-2H3,(H,22,25).
What are the key properties of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide?
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide has a molecular weight of 412.29 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2,3-dihydro-1-benzofuran-5-carboxamide is sourced from PubChem (CID 56573525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).