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

C26H23N5O5 — CID 42601200

IUPACN-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2ccco2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C26H23N5O5/c1-17-6-2-3-10-22(17)25-14-24(26(32)27-15-20-9-5-11-35-20)28-30(25)16-21-13-23(29-36-21)18-7-4-8-19(12-18)31(33)34/h2-12,14,21H,13,15-16H2,1H3,(H,27,32)
InChIKeyPYUVAVVCXGUAEE-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.48
Rot. Bonds8

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

N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide (PubChem CID 42601200) has the molecular formula C26H23N5O5 and a molecular weight of 485.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
PubChem CID42601200
Molecular FormulaC26H23N5O5
Molecular Weight485.50 g/mol
Exact Mass485.17
IUPAC NameN-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide
SMILESCc1ccccc1-c1cc(C(=O)NCc2ccco2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIInChI=1S/C26H23N5O5/c1-17-6-2-3-10-22(17)25-14-24(26(32)27-15-20-9-5-11-35-20)28-30(25)16-21-13-23(29-36-21)18-7-4-8-19(12-18)31(33)34/h2-12,14,21H,13,15-16H2,1H3,(H,27,32)
InChIKeyPYUVAVVCXGUAEE-UHFFFAOYSA-N
XLogP4.48
TPSA124.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide (CID 42601200) is N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide is Cc1ccccc1-c1cc(C(=O)NCc2ccco2)nn1CC1CC(c2cccc([N+](=O)[O-])c2)=NO1.
What is the InChIKey of N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is PYUVAVVCXGUAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5/c1-17-6-2-3-10-22(17)25-14-24(26(32)27-15-20-9-5-11-35-20)28-30(25)16-21-13-23(29-36-21)18-7-4-8-19(12-18)31(33)34/h2-12,14,21H,13,15-16H2,1H3,(H,27,32).
What are the key properties of N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide?
N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 485.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 42601200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).