N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide

C22H21FN4O3 — CID 91887844

IUPACN-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN4O3/c23-16-6-3-14(4-7-16)18-11-21(26-25-18)27-9-1-2-17(12-27)24-22(28)15-5-8-19-20(10-15)30-13-29-19/h3-8,10-11,17H,1-2,9,12-13H2,(H,24,28)(H,25,26)
InChIKeyUBKZVLZKINJTBL-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.34
Rot. Bonds4

About N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91887844) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID91887844
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC NameN-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21FN4O3/c23-16-6-3-14(4-7-16)18-11-21(26-25-18)27-9-1-2-17(12-27)24-22(28)15-5-8-19-20(10-15)30-13-29-19/h3-8,10-11,17H,1-2,9,12-13H2,(H,24,28)(H,25,26)
InChIKeyUBKZVLZKINJTBL-UHFFFAOYSA-N
XLogP3.34
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(2-methylpropanoyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-2H-1,3-benzodioxole-5-carboxamide
CID 23645986
3-Amino-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole 10
CID 23645987
N-{5-acetyl-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl}-2H-1,3-benzodioxole-5-carboxamide
CID 23645984
Flt3-IN-6
CID 138454787
N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-morpholin-4-ylbenzamide
CID 153524911
N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-piperazin-1-ylbenzamide
CID 153524914
N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 153524920
N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 155514762
3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
CID 35532110
5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3245062
N-{1-[1-(4-ethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide
CID 24790597
N-{1-[1-(2-methylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-1,3-benzodioxole-5-carboxamide
CID 24793227

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 91887844) is N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(NC1CCCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UBKZVLZKINJTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c23-16-6-3-14(4-7-16)18-11-21(26-25-18)27-9-1-2-17(12-27)24-22(28)15-5-8-19-20(10-15)30-13-29-19/h3-8,10-11,17H,1-2,9,12-13H2,(H,24,28)(H,25,26).
What are the key properties of N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91887844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).