N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide

C23H25N5O3 — CID 155533443

IUPACN-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)[nH]n3)cc2)CC1
InChIInChI=1S/C23H25N5O3/c1-2-27-9-11-28(12-10-27)18-6-3-16(4-7-18)23(29)24-22-14-19(25-26-22)17-5-8-20-21(13-17)31-15-30-20/h3-8,13-14H,2,9-12,15H2,1H3,(H2,24,25,26,29)
InChIKeyQFHOCFQNVKFRNQ-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.20
Rot. Bonds5

About N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide

N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide (PubChem CID 155533443) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
PubChem CID155533443
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC NameN-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide
SMILESCCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)[nH]n3)cc2)CC1
InChIInChI=1S/C23H25N5O3/c1-2-27-9-11-28(12-10-27)18-6-3-16(4-7-18)23(29)24-22-14-19(25-26-22)17-5-8-20-21(13-17)31-15-30-20/h3-8,13-14H,2,9-12,15H2,1H3,(H2,24,25,26,29)
InChIKeyQFHOCFQNVKFRNQ-UHFFFAOYSA-N
XLogP3.20
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide (CID 155533443) is N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide is CCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5c(c4)OCO5)[nH]n3)cc2)CC1.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
The InChIKey is QFHOCFQNVKFRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-2-27-9-11-28(12-10-27)18-6-3-16(4-7-18)23(29)24-22-14-19(25-26-22)17-5-8-20-21(13-17)31-15-30-20/h3-8,13-14H,2,9-12,15H2,1H3,(H2,24,25,26,29).
What are the key properties of N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide?
N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide has a molecular weight of 419.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-(4-ethylpiperazin-1-yl)benzamide is sourced from PubChem (CID 155533443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).