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

C27H33N3O3 — CID 51069817

IUPAC2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1cccc(Oc2c(CN(CC3CCCO3)C(=O)C(C)C)c(-c3ccccc3)nn2C)c1
InChIInChI=1S/C27H33N3O3/c1-19(2)26(31)30(17-23-14-9-15-32-23)18-24-25(21-11-6-5-7-12-21)28-29(4)27(24)33-22-13-8-10-20(3)16-22/h5-8,10-13,16,19,23H,9,14-15,17-18H2,1-4H3
InChIKeyOIPMRTCCEXKYLM-UHFFFAOYSA-N
MW447.58 g/mol
LogP5.35
Rot. Bonds8

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

2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 51069817) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID51069817
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1cccc(Oc2c(CN(CC3CCCO3)C(=O)C(C)C)c(-c3ccccc3)nn2C)c1
InChIInChI=1S/C27H33N3O3/c1-19(2)26(31)30(17-23-14-9-15-32-23)18-24-25(21-11-6-5-7-12-21)28-29(4)27(24)33-22-13-8-10-20(3)16-22/h5-8,10-13,16,19,23H,9,14-15,17-18H2,1-4H3
InChIKeyOIPMRTCCEXKYLM-UHFFFAOYSA-N
XLogP5.35
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 ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 51069293
2-fluoro-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136470
2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93136033
N-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93136118
3-methoxy-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136451
N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-propylcyclobutanecarboxamide
CID 51069808
3-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069229
N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 51069810
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136209
N-[[3-ethyl-5-(3-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 93136337
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136490
2-chloro-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98404553

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide (CID 51069817) is 2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide is Cc1cccc(Oc2c(CN(CC3CCCO3)C(=O)C(C)C)c(-c3ccccc3)nn2C)c1.
What is the InChIKey of 2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is OIPMRTCCEXKYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19(2)26(31)30(17-23-14-9-15-32-23)18-24-25(21-11-6-5-7-12-21)28-29(4)27(24)33-22-13-8-10-20(3)16-22/h5-8,10-13,16,19,23H,9,14-15,17-18H2,1-4H3.
What are the key properties of 2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide?
2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 447.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 51069817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).