N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

C22H19N3O5 — CID 90576097

IUPACN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCC#CCOc3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C22H19N3O5/c1-27-16-6-4-5-15(11-16)18-13-19(25-24-18)22(26)23-9-2-3-10-28-17-7-8-20-21(12-17)30-14-29-20/h4-8,11-13H,9-10,14H2,1H3,(H,23,26)(H,24,25)
InChIKeyHLQQARLQQMDRIE-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.63
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90576097) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID90576097
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)NCC#CCOc3ccc4c(c3)OCO4)[nH]n2)c1
InChIInChI=1S/C22H19N3O5/c1-27-16-6-4-5-15(11-16)18-13-19(25-24-18)22(26)23-9-2-3-10-28-17-7-8-20-21(12-17)30-14-29-20/h4-8,11-13H,9-10,14H2,1H3,(H,23,26)(H,24,25)
InChIKeyHLQQARLQQMDRIE-UHFFFAOYSA-N
XLogP2.63
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,4-difluorophenoxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90577593
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90576392
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-cyanobenzamide
CID 71803149
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,5-dimethylfuran-3-carboxamide
CID 71803128
N-[4-(3-bromophenoxy)but-2-ynyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 90576385
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 90549635
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2-ethoxyacetamide
CID 71803096
N-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19509626
[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121059960
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,2,2-trifluoroacetamide
CID 90576250
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71803151

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90576097) is N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cccc(-c2cc(C(=O)NCC#CCOc3ccc4c(c3)OCO4)[nH]n2)c1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is HLQQARLQQMDRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-27-16-6-4-5-15(11-16)18-13-19(25-24-18)22(26)23-9-2-3-10-28-17-7-8-20-21(12-17)30-14-29-20/h4-8,11-13H,9-10,14H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90576097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).