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

C28H27N5O2 — CID 42601299

IUPAC3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(-c3ccccc3C)nn2CC2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C28H27N5O2/c1-19-9-11-21(12-10-19)16-30-28(34)27-15-26(24-8-4-3-6-20(24)2)31-33(27)18-23-14-25(32-35-23)22-7-5-13-29-17-22/h3-13,15,17,23H,14,16,18H2,1-2H3,(H,30,34)
InChIKeySPFQIXAMCMBAAN-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.69
Rot. Bonds7

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

3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide (PubChem CID 42601299) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
PubChem CID42601299
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
SMILESCc1ccc(CNC(=O)c2cc(-c3ccccc3C)nn2CC2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C28H27N5O2/c1-19-9-11-21(12-10-19)16-30-28(34)27-15-26(24-8-4-3-6-20(24)2)31-33(27)18-23-14-25(32-35-23)22-7-5-13-29-17-22/h3-13,15,17,23H,14,16,18H2,1-2H3,(H,30,34)
InChIKeySPFQIXAMCMBAAN-UHFFFAOYSA-N
XLogP4.69
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzamide
CID 10157758
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CID 118663151
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 146487675
N-[(E)-3-(3-hydroxypropylamino)-3-oxo-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 2319566
N-[(Z)-3-oxo-3-(oxolan-2-ylmethylamino)-1-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 5998992
N-[(2-methoxyphenyl)methyl]-3-(2-methylphenyl)-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide
CID 42601297
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CID 42601301
N-methyl-4-(1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl)benzamide
CID 54582674
trans-(1R,2R)-N-(1,3-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylbenzoyl)cyclohexane-1-carboxamide
CID 155552934
4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(oxolan-2-ylmethyl)pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 162656728
1-Fluoro-N-((1S,2S)-2-hydroxycyclohexyl)-4-((6-(1-methyl-1H-pyrazol-4-yl) pyridin-3-yl)methyl)-2-naphthamide
CID 122668765
WO2022091056, Example 82
CID 163275717

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide (CID 42601299) is 3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide is Cc1ccc(CNC(=O)c2cc(-c3ccccc3C)nn2CC2CC(c3cccnc3)=NO2)cc1.
What is the InChIKey of 3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
The InChIKey is SPFQIXAMCMBAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-19-9-11-21(12-10-19)16-30-28(34)27-15-26(24-8-4-3-6-20(24)2)31-33(27)18-23-14-25(32-35-23)22-7-5-13-29-17-22/h3-13,15,17,23H,14,16,18H2,1-2H3,(H,30,34).
What are the key properties of 3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide?
3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide has a molecular weight of 465.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-1-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 42601299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).