3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide

C22H19N5O4 — CID 46969654

IUPAC3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)n(C)n1
InChIInChI=1S/C22H19N5O4/c1-27-21(11-16(26-27)14-5-3-4-6-18(14)29-2)23-22(28)17-10-15(24-25-17)13-7-8-19-20(9-13)31-12-30-19/h3-11H,12H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyGCESEFZYPRQDPX-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.47
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide (PubChem CID 46969654) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide
PubChem CID46969654
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)n(C)n1
InChIInChI=1S/C22H19N5O4/c1-27-21(11-16(26-27)14-5-3-4-6-18(14)29-2)23-22(28)17-10-15(24-25-17)13-7-8-19-20(9-13)31-12-30-19/h3-11H,12H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyGCESEFZYPRQDPX-UHFFFAOYSA-N
XLogP3.47
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513234
3-(1,3-benzodioxol-5-yl)-N-[2-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19513329
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
2-(3,4-dihydro-2H-chromen-6-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]acetamide
CID 46970894
N-hydroxy-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71601258
3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513337
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-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
3-(1,3-benzodioxol-5-yl)-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-1H-pyrazole-5-carboxamide
CID 19513415
3-(1,3-benzodioxol-5-yl)-N-[4-(difluoromethoxy)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 19513359
3-(1,3-benzodioxol-5-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513305
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 645271

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide (CID 46969654) is 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide is COc1ccccc1-c1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)n(C)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is GCESEFZYPRQDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-27-21(11-16(26-27)14-5-3-4-6-18(14)29-2)23-22(28)17-10-15(24-25-17)13-7-8-19-20(9-13)31-12-30-19/h3-11H,12H2,1-2H3,(H,23,28)(H,24,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 46969654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).