N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide

C23H24N4O4 — CID 51998508

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide
SMILESCC(C)C(=O)Nc1cc(C(=O)NCCc2ccc3c(c2)OCO3)nn1-c1ccccc1
InChIInChI=1S/C23H24N4O4/c1-15(2)22(28)25-21-13-18(26-27(21)17-6-4-3-5-7-17)23(29)24-11-10-16-8-9-19-20(12-16)31-14-30-19/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyZEDHYJFRXSTMLN-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.17
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide (PubChem CID 51998508) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide
PubChem CID51998508
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide
SMILESCC(C)C(=O)Nc1cc(C(=O)NCCc2ccc3c(c2)OCO3)nn1-c1ccccc1
InChIInChI=1S/C23H24N4O4/c1-15(2)22(28)25-21-13-18(26-27(21)17-6-4-3-5-7-17)23(29)24-11-10-16-8-9-19-20(12-16)31-14-30-19/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyZEDHYJFRXSTMLN-UHFFFAOYSA-N
XLogP3.17
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 75437860
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
6-(1,3-benzodioxol-5-ylmethylamino)-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109370495
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 39444927
(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 94878697
5-acetamido-N-[2-(5-methylfuran-2-yl)ethyl]-1-phenylpyrazole-3-carboxamide
CID 51999490
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
5-(cyclopropanecarbonylamino)-N-[2-(4-methoxyphenyl)ethyl]-1-phenylpyrazole-3-carboxamide
CID 51998610
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110615628
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide (CID 51998508) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide is CC(C)C(=O)Nc1cc(C(=O)NCCc2ccc3c(c2)OCO3)nn1-c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide?
The InChIKey is ZEDHYJFRXSTMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15(2)22(28)25-21-13-18(26-27(21)17-6-4-3-5-7-17)23(29)24-11-10-16-8-9-19-20(12-16)31-14-30-19/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(2-methylpropanoylamino)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 51998508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).