N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide

C28H26ClN3O3 — CID 51068442

IUPACN-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2c(C)nn(-c3cccc(Cl)c3)c2Oc2ccccc2)C2CC2)cc1
InChIInChI=1S/C28H26ClN3O3/c1-19-26(18-31(22-13-14-22)27(33)20-11-15-24(34-2)16-12-20)28(35-25-9-4-3-5-10-25)32(30-19)23-8-6-7-21(29)17-23/h3-12,15-17,22H,13-14,18H2,1-2H3
InChIKeyHRZHIGHAIGTJNF-UHFFFAOYSA-N
MW487.99 g/mol
LogP6.44
Rot. Bonds8

About N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide

N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide (PubChem CID 51068442) has the molecular formula C28H26ClN3O3 and a molecular weight of 487.99 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
PubChem CID51068442
Molecular FormulaC28H26ClN3O3
Molecular Weight487.99 g/mol
Exact Mass487.17
IUPAC NameN-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2c(C)nn(-c3cccc(Cl)c3)c2Oc2ccccc2)C2CC2)cc1
InChIInChI=1S/C28H26ClN3O3/c1-19-26(18-31(22-13-14-22)27(33)20-11-15-24(34-2)16-12-20)28(35-25-9-4-3-5-10-25)32(30-19)23-8-6-7-21(29)17-23/h3-12,15-17,22H,13-14,18H2,1-2H3
InChIKeyHRZHIGHAIGTJNF-UHFFFAOYSA-N
XLogP6.44
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide
CID 51068388
N-cyclopropyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51069070
N-cyclopropyl-2-fluoro-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51068678
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-cyclopropyl-3-propylurea
CID 51069594
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-(cyclopropylmethyl)-2-methoxyacetamide
CID 51068466
N-[(2S)-butan-2-yl]-4-chloro-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93136014
1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 51068523
N-benzyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069056
N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068380
N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
CID 93135372
N-benzyl-N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068428
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(cyclopropylmethyl)benzamide
CID 51069552

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide?
The IUPAC name of N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide (CID 51068442) is N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide.
What is the SMILES notation for N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide?
The canonical SMILES for N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide is COc1ccc(C(=O)N(Cc2c(C)nn(-c3cccc(Cl)c3)c2Oc2ccccc2)C2CC2)cc1.
What is the InChIKey of N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide?
The InChIKey is HRZHIGHAIGTJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O3/c1-19-26(18-31(22-13-14-22)27(33)20-11-15-24(34-2)16-12-20)28(35-25-9-4-3-5-10-25)32(30-19)23-8-6-7-21(29)17-23/h3-12,15-17,22H,13-14,18H2,1-2H3.
What are the key properties of N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide?
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide has a molecular weight of 487.99 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide is sourced from PubChem (CID 51068442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).