3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide

C17H15N5O3 — CID 122263513

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(CNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)ncn1
InChIInChI=1S/C17H15N5O3/c1-10-4-12(20-8-19-10)7-18-17(23)14-6-13(21-22-14)11-2-3-15-16(5-11)25-9-24-15/h2-6,8H,7,9H2,1H3,(H,18,23)(H,21,22)
InChIKeyIGYXSXVTHIPGFM-UHFFFAOYSA-N
MW337.34 g/mol
LogP1.83
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 122263513) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID122263513
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESCc1cc(CNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)ncn1
InChIInChI=1S/C17H15N5O3/c1-10-4-12(20-8-19-10)7-18-17(23)14-6-13(21-22-14)11-2-3-15-16(5-11)25-9-24-15/h2-6,8H,7,9H2,1H3,(H,18,23)(H,21,22)
InChIKeyIGYXSXVTHIPGFM-UHFFFAOYSA-N
XLogP1.83
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
3-(2,4-difluorophenyl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 122263488
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 90549635
3-(1,3-benzodioxol-5-yl)-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71795159
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-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19513258
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121116094
N-[(6-cyclopropylpyrimidin-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 122263824
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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide (CID 122263513) is 3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide is Cc1cc(CNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)ncn1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is IGYXSXVTHIPGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-10-4-12(20-8-19-10)7-18-17(23)14-6-13(21-22-14)11-2-3-15-16(5-11)25-9-24-15/h2-6,8H,7,9H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 122263513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).