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

C27H23N5O4 — CID 23723323

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1
InChIInChI=1S/C27H23N5O4/c33-27(29-14-18-8-9-25-26(11-18)35-17-34-25)24-13-22(19-5-2-1-3-6-19)30-32(24)16-21-12-23(31-36-21)20-7-4-10-28-15-20/h1-11,13,15,21H,12,14,16-17H2,(H,29,33)
InChIKeyZSKCJHNRVMPLTQ-UHFFFAOYSA-N
MW481.51 g/mol
LogP3.80
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide (PubChem CID 23723323) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-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-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
PubChem CID23723323
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1
InChIInChI=1S/C27H23N5O4/c33-27(29-14-18-8-9-25-26(11-18)35-17-34-25)24-13-22(19-5-2-1-3-6-19)30-32(24)16-21-12-23(31-36-21)20-7-4-10-28-15-20/h1-11,13,15,21H,12,14,16-17H2,(H,29,33)
InChIKeyZSKCJHNRVMPLTQ-UHFFFAOYSA-N
XLogP3.80
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-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-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide (CID 23723323) is N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-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-phenyl-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-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nn1CC1CC(c2cccnc2)=NO1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is ZSKCJHNRVMPLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c33-27(29-14-18-8-9-25-26(11-18)35-17-34-25)24-13-22(19-5-2-1-3-6-19)30-32(24)16-21-12-23(31-36-21)20-7-4-10-28-15-20/h1-11,13,15,21H,12,14,16-17H2,(H,29,33).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 481.51 g/mol, XLogP of 3.80, 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-phenyl-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 23723323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).