2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

C27H33N3O3 — CID 93136033

IUPAC2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCc1cccc(Oc2c(CN(C[C@@H]3CCCO3)C(=O)C(C)C)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C27H33N3O3/c1-19(2)26(31)29(17-24-14-9-15-32-24)18-25-21(4)28-30(22-11-6-5-7-12-22)27(25)33-23-13-8-10-20(3)16-23/h5-8,10-13,16,19,24H,9,14-15,17-18H2,1-4H3/t24-/m0/s1
InChIKeyWAHNMYNJLCFIJD-DEOSSOPVSA-N
MW447.58 g/mol
LogP5.45
Rot. Bonds8

About 2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide

2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 93136033) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
PubChem CID93136033
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
SMILESCc1cccc(Oc2c(CN(C[C@@H]3CCCO3)C(=O)C(C)C)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C27H33N3O3/c1-19(2)26(31)29(17-24-14-9-15-32-24)18-25-21(4)28-30(22-11-6-5-7-12-22)27(25)33-23-13-8-10-20(3)16-23/h5-8,10-13,16,19,24H,9,14-15,17-18H2,1-4H3/t24-/m0/s1
InChIKeyWAHNMYNJLCFIJD-DEOSSOPVSA-N
XLogP5.45
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136209
2-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93136039
4-chloro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136050
3-ethyl-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 93136207
2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069817
N-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93136337
N-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93135841
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136392
N-[[1-(4-chlorophenyl)-5-(3-fluorophenoxy)-3-methylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135827
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93136363
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93136366
2-methyl-N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069293

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The IUPAC name of 2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 93136033) is 2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The canonical SMILES for 2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is Cc1cccc(Oc2c(CN(C[C@@H]3CCCO3)C(=O)C(C)C)c(C)nn2-c2ccccc2)c1.
What is the InChIKey of 2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
The InChIKey is WAHNMYNJLCFIJD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19(2)26(31)29(17-24-14-9-15-32-24)18-25-21(4)28-30(22-11-6-5-7-12-22)27(25)33-23-13-8-10-20(3)16-23/h5-8,10-13,16,19,24H,9,14-15,17-18H2,1-4H3/t24-/m0/s1.
What are the key properties of 2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide?
2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 447.58 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 93136033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).