N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide

C22H23N3O4 — CID 71822343

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)[nH]n1
InChIInChI=1S/C22H23N3O4/c1-2-3-10-27-19-7-5-4-6-16(19)17-12-18(25-24-17)22(26)23-13-15-8-9-20-21(11-15)29-14-28-20/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,23,26)(H,24,25)
InChIKeyASAUQYIQHMHJIS-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.91
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 71822343) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID71822343
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)[nH]n1
InChIInChI=1S/C22H23N3O4/c1-2-3-10-27-19-7-5-4-6-16(19)17-12-18(25-24-17)22(26)23-13-15-8-9-20-21(11-15)29-14-28-20/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,23,26)(H,24,25)
InChIKeyASAUQYIQHMHJIS-UHFFFAOYSA-N
XLogP3.91
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 2081460
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 17442017
3-(2-butoxyphenyl)-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 71822328
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2-methoxyethoxy)anilino]acetamide
CID 52758367
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
3-(2-butoxyphenyl)-N-(2,3-dihydro-1H-inden-1-yl)-1H-pyrazole-5-carboxamide
CID 71822324
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]-N-benzylbenzamide
CID 7981672
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-nitrophenoxy)butanamide
CID 84552456
N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide
CID 170909402
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 46920479

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide (CID 71822343) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide is CCCCOc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)[nH]n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is ASAUQYIQHMHJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-2-3-10-27-19-7-5-4-6-16(19)17-12-18(25-24-17)22(26)23-13-15-8-9-20-21(11-15)29-14-28-20/h4-9,11-12H,2-3,10,13-14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71822343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).