3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide

C23H24N4O3 — CID 19513308

IUPAC3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C23H24N4O3/c28-23(24-18-7-4-16(5-8-18)14-27-10-2-1-3-11-27)20-13-19(25-26-20)17-6-9-21-22(12-17)30-15-29-21/h4-9,12-13H,1-3,10-11,14-15H2,(H,24,28)(H,25,26)
InChIKeyPWTQFRXTKWNOPR-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.04
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 19513308) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID19513308
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C23H24N4O3/c28-23(24-18-7-4-16(5-8-18)14-27-10-2-1-3-11-27)20-13-19(25-26-20)17-6-9-21-22(12-17)30-15-29-21/h4-9,12-13H,1-3,10-11,14-15H2,(H,24,28)(H,25,26)
InChIKeyPWTQFRXTKWNOPR-UHFFFAOYSA-N
XLogP4.04
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513484
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513387
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513337
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
3-(1,3-benzodioxol-5-yl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19513379
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513354
N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide
CID 44527529
3-(1,3-benzodioxol-5-yl)-N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513403
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide (CID 19513308) is 3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide is O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is PWTQFRXTKWNOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-23(24-18-7-4-16(5-8-18)14-27-10-2-1-3-11-27)20-13-19(25-26-20)17-6-9-21-22(12-17)30-15-29-21/h4-9,12-13H,1-3,10-11,14-15H2,(H,24,28)(H,25,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).