N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide

C22H17N3O4 — CID 90549635

IUPACN-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
SMILESCC(=O)c1ccc(C#CCNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1
InChIInChI=1S/C22H17N3O4/c1-14(26)16-6-4-15(5-7-16)3-2-10-23-22(27)19-12-18(24-25-19)17-8-9-20-21(11-17)29-13-28-20/h4-9,11-12H,10,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyCUZRABLLLFTCJM-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.79
Rot. Bonds4

About N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide

N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide (PubChem CID 90549635) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
PubChem CID90549635
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC NameN-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
SMILESCC(=O)c1ccc(C#CCNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1
InChIInChI=1S/C22H17N3O4/c1-14(26)16-6-4-15(5-7-16)3-2-10-23-22(27)19-12-18(24-25-19)17-8-9-20-21(11-17)29-13-28-20/h4-9,11-12H,10,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyCUZRABLLLFTCJM-UHFFFAOYSA-N
XLogP2.79
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90549955
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 122263513
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576097
N-[3-[4-(dimethylcarbamoyl)phenyl]prop-2-ynyl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90550190
3-(1,3-benzodioxol-5-yl)-N-[[3-(1-methylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1H-pyrazole-5-carboxamide
CID 91632242
3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 19513466
3-(1,3-benzodioxol-5-yl)-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71795159
N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90551288
3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19513258
4-[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]prop-1-ynyl]benzamide
CID 90549798

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide (CID 90549635) is N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide is CC(=O)c1ccc(C#CCNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)cc1.
What is the InChIKey of N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is CUZRABLLLFTCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-14(26)16-6-4-15(5-7-16)3-2-10-23-22(27)19-12-18(24-25-19)17-8-9-20-21(11-17)29-13-28-20/h4-9,11-12H,10,13H2,1H3,(H,23,27)(H,24,25).
What are the key properties of N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide?
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90549635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).