N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide

C28H28ClN3O2 — CID 51068428

IUPACN-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(Cc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C28H28ClN3O2/c1-20(2)27(33)31(18-22-11-6-4-7-12-22)19-26-21(3)30-32(24-14-10-13-23(29)17-24)28(26)34-25-15-8-5-9-16-25/h4-17,20H,18-19H2,1-3H3
InChIKeyFWUPGOPHAFIHLS-UHFFFAOYSA-N
MW474.00 g/mol
LogP6.81
Rot. Bonds8

About N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide

N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide (PubChem CID 51068428) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide
PubChem CID51068428
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC NameN-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(Cc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C28H28ClN3O2/c1-20(2)27(33)31(18-22-11-6-4-7-12-22)19-26-21(3)30-32(24-14-10-13-23(29)17-24)28(26)34-25-15-8-5-9-16-25/h4-17,20H,18-19H2,1-3H3
InChIKeyFWUPGOPHAFIHLS-UHFFFAOYSA-N
XLogP6.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 51068541
1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 51068523
N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068380
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-(cyclopropylmethyl)-2-methoxyacetamide
CID 51068466
N-(2-methoxyethyl)-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51069038
N-benzyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069056
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
CID 51068442
1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51068528
(2S)-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217294
N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
CID 93135372
2-methyl-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93136033
1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea
CID 51068525

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide (CID 51068428) is N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide is Cc1nn(-c2cccc(Cl)c2)c(Oc2ccccc2)c1CN(Cc1ccccc1)C(=O)C(C)C.
What is the InChIKey of N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide?
The InChIKey is FWUPGOPHAFIHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-20(2)27(33)31(18-22-11-6-4-7-12-22)19-26-21(3)30-32(24-14-10-13-23(29)17-24)28(26)34-25-15-8-5-9-16-25/h4-17,20H,18-19H2,1-3H3.
What are the key properties of N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide?
N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide has a molecular weight of 474.00 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 51068428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).