4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide

C25H29N3O2 — CID 100587049

IUPAC4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NCC3(c4ccccc4)CCOCC3)cc2)n1
InChIInChI=1S/C25H29N3O2/c1-19-16-20(2)28(27-19)17-21-8-10-22(11-9-21)24(29)26-18-25(12-14-30-15-13-25)23-6-4-3-5-7-23/h3-11,16H,12-15,17-18H2,1-2H3,(H,26,29)
InChIKeyQFXRFHHHDJBXKK-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.03
Rot. Bonds6

About 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide (PubChem CID 100587049) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide
PubChem CID100587049
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide
SMILESCc1cc(C)n(Cc2ccc(C(=O)NCC3(c4ccccc4)CCOCC3)cc2)n1
InChIInChI=1S/C25H29N3O2/c1-19-16-20(2)28(27-19)17-21-8-10-22(11-9-21)24(29)26-18-25(12-14-30-15-13-25)23-6-4-3-5-7-23/h3-11,16H,12-15,17-18H2,1-2H3,(H,26,29)
InChIKeyQFXRFHHHDJBXKK-UHFFFAOYSA-N
XLogP4.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 127033831
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 131892543
4-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100542760
N-(3-anilino-3-oxopropyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 131903962
N-[[4-(3,5-dimethylphenyl)oxan-4-yl]methyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46971842
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 49015971
N-[[(4S)-4-phenyloxepan-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 95100724
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3S)-3-phenylbutyl]benzamide
CID 95869297
3,4-difluoro-N-[[(4R)-4-phenyloxepan-4-yl]methyl]benzamide
CID 95100723
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
3-iodo-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 100514729
N-[(4-phenyloxan-4-yl)methyl]-3-pyrazol-1-ylbenzamide
CID 70725146

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide?
The IUPAC name of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide (CID 100587049) is 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide.
What is the SMILES notation for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide?
The canonical SMILES for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide is Cc1cc(C)n(Cc2ccc(C(=O)NCC3(c4ccccc4)CCOCC3)cc2)n1.
What is the InChIKey of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide?
The InChIKey is QFXRFHHHDJBXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-19-16-20(2)28(27-19)17-21-8-10-22(11-9-21)24(29)26-18-25(12-14-30-15-13-25)23-6-4-3-5-7-23/h3-11,16H,12-15,17-18H2,1-2H3,(H,26,29).
What are the key properties of 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide?
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide has a molecular weight of 403.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(4-phenyloxan-4-yl)methyl]benzamide is sourced from PubChem (CID 100587049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).