N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide

C28H25N5O4 — CID 42601300

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(CC2CC(c3cccnc3)=NO2)n1
InChIInChI=1S/C28H25N5O4/c1-18-5-2-3-7-22(18)24-13-25(28(34)30-14-19-8-9-26-27(11-19)36-17-35-26)33(31-24)16-21-12-23(32-37-21)20-6-4-10-29-15-20/h2-11,13,15,21H,12,14,16-17H2,1H3,(H,30,34)
InChIKeyMSPDRVNZCPQVKU-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.11
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide (PubChem CID 42601300) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
PubChem CID42601300
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(CC2CC(c3cccnc3)=NO2)n1
InChIInChI=1S/C28H25N5O4/c1-18-5-2-3-7-22(18)24-13-25(28(34)30-14-19-8-9-26-27(11-19)36-17-35-26)33(31-24)16-21-12-23(32-37-21)20-6-4-10-29-15-20/h2-11,13,15,21H,12,14,16-17H2,1H3,(H,30,34)
InChIKeyMSPDRVNZCPQVKU-UHFFFAOYSA-N
XLogP4.11
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide (CID 42601300) is N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide is Cc1ccccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(CC2CC(c3cccnc3)=NO2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is MSPDRVNZCPQVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-18-5-2-3-7-22(18)24-13-25(28(34)30-14-19-8-9-26-27(11-19)36-17-35-26)33(31-24)16-21-12-23(32-37-21)20-6-4-10-29-15-20/h2-11,13,15,21H,12,14,16-17H2,1H3,(H,30,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 495.54 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 42601300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).