N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide

C25H20ClN3O4 — CID 3958289

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)n(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C25H20ClN3O4/c1-31-20-4-2-3-17(12-20)21-13-22(29(28-21)19-8-6-18(26)7-9-19)25(30)27-14-16-5-10-23-24(11-16)33-15-32-23/h2-13H,14-15H2,1H3,(H,27,30)
InChIKeyBTNKJQQMXLOWRE-UHFFFAOYSA-N
MW461.91 g/mol
LogP4.86
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 3958289) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID3958289
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)n(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C25H20ClN3O4/c1-31-20-4-2-3-17(12-20)21-13-22(29(28-21)19-8-6-18(26)7-9-19)25(30)27-14-16-5-10-23-24(11-16)33-15-32-23/h2-13H,14-15H2,1H3,(H,27,30)
InChIKeyBTNKJQQMXLOWRE-UHFFFAOYSA-N
XLogP4.86
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
CID 3503618
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4006341
1-(4-chlorophenyl)-N-(furan-2-ylmethyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 3967292
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 4518419
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 4282121
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 42785674
N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 5041380
[1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-morpholin-4-ylmethanone
CID 5167647
3-(3-methoxyphenyl)-1-(4-methoxyphenyl)-N-(3-methoxypropyl)pyrazole-5-carboxamide
CID 4553947
3-(3-methoxyphenyl)-1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)pyrazole-5-carboxamide
CID 3589101
N-(2-methoxyethyl)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 3359659

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide (CID 3958289) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)n(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is BTNKJQQMXLOWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-31-20-4-2-3-17(12-20)21-13-22(29(28-21)19-8-6-18(26)7-9-19)25(30)27-14-16-5-10-23-24(11-16)33-15-32-23/h2-13H,14-15H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 3958289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).