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

C27H21N5O3 — CID 19513258

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C27H21N5O3/c33-27(23-14-22(29-30-23)19-11-12-24-25(13-19)35-17-34-24)28-15-20-16-32(21-9-5-2-6-10-21)31-26(20)18-7-3-1-4-8-18/h1-14,16H,15,17H2,(H,28,33)(H,29,30)
InChIKeyYZZBTMZYYGLZEV-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.59
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 19513258) has the molecular formula C27H21N5O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID19513258
Molecular FormulaC27H21N5O3
Molecular Weight463.50 g/mol
Exact Mass463.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C27H21N5O3/c33-27(23-14-22(29-30-23)19-11-12-24-25(13-19)35-17-34-24)28-15-20-16-32(21-9-5-2-6-10-21)31-26(20)18-7-3-1-4-8-18/h1-14,16H,15,17H2,(H,28,33)(H,29,30)
InChIKeyYZZBTMZYYGLZEV-UHFFFAOYSA-N
XLogP4.59
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19509375
3-[4-(difluoromethoxy)phenyl]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19514180
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 9140790
N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55381378
3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 122263513
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
CID 42214502
3-[4-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperazin-1-yl]propanamide
CID 29214560
3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19513337
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2365021
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 50768301

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide (CID 19513258) is 3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide is O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is YZZBTMZYYGLZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3/c33-27(23-14-22(29-30-23)19-11-12-24-25(13-19)35-17-34-24)28-15-20-16-32(21-9-5-2-6-10-21)31-26(20)18-7-3-1-4-8-18/h1-14,16H,15,17H2,(H,28,33)(H,29,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 4.59, 6 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-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).