N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide

C24H28ClN3O3 — CID 31798676

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1OCC
InChIInChI=1S/C24H28ClN3O3/c1-4-11-31-23-21(25)12-20(13-22(23)30-5-2)24(29)27(3)15-19-14-26-28(17-19)16-18-9-7-6-8-10-18/h6-10,12-14,17H,4-5,11,15-16H2,1-3H3
InChIKeyZCNYQFMYBLRUPH-UHFFFAOYSA-N
MW441.96 g/mol
LogP5.04
Rot. Bonds10

About N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide

N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide (PubChem CID 31798676) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide
PubChem CID31798676
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1OCC
InChIInChI=1S/C24H28ClN3O3/c1-4-11-31-23-21(25)12-20(13-22(23)30-5-2)24(29)27(3)15-19-14-26-28(17-19)16-18-9-7-6-8-10-18/h6-10,12-14,17H,4-5,11,15-16H2,1-3H3
InChIKeyZCNYQFMYBLRUPH-UHFFFAOYSA-N
XLogP5.04
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 31798331
3-chloro-N-[(2-ethoxyphenyl)methyl]-5-methoxy-N-methyl-4-propoxybenzamide
CID 60526368
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylbenzamide
CID 39891647
N-[(1-benzylpyrazol-4-yl)methyl]-2-methoxy-N-methylbenzamide
CID 31674674
3-chloro-N-[(4-fluorophenyl)methyl]-5-methoxy-N-methyl-4-propoxybenzamide
CID 112792591
2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)-methylamino]propanoic acid
CID 119208643
3-chloro-5-ethoxy-N,N-di(propan-2-yl)-4-propoxybenzamide
CID 56530425
3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584
3,5-dichloro-N-ethyl-N-phenyl-4-propoxybenzamide
CID 18848298
1-benzyl-N-ethyl-N-methylpyrazole-4-carboxamide
CID 86926836
3-chloro-5-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-propoxybenzamide
CID 26972977
(2R)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-2-phenylbutanamide
CID 51925794

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide (CID 31798676) is N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide is CCCOc1c(Cl)cc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1OCC.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide?
The InChIKey is ZCNYQFMYBLRUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-4-11-31-23-21(25)12-20(13-22(23)30-5-2)24(29)27(3)15-19-14-26-28(17-19)16-18-9-7-6-8-10-18/h6-10,12-14,17H,4-5,11,15-16H2,1-3H3.
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide?
N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide has a molecular weight of 441.96 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-3-chloro-5-ethoxy-N-methyl-4-propoxybenzamide is sourced from PubChem (CID 31798676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).