N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide

C20H20ClN3O4 — CID 19338329

IUPACN-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)c(OC)c1OC
InChIInChI=1S/C20H20ClN3O4/c1-26-17-8-7-16(18(27-2)19(17)28-3)20(25)23-15-10-22-24(12-15)11-13-5-4-6-14(21)9-13/h4-10,12H,11H2,1-3H3,(H,23,25)
InChIKeyPPXYGEJQOYZYGE-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.86
Rot. Bonds7

About N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide (PubChem CID 19338329) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide
PubChem CID19338329
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC NameN-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)c(OC)c1OC
InChIInChI=1S/C20H20ClN3O4/c1-26-17-8-7-16(18(27-2)19(17)28-3)20(25)23-15-10-22-24(12-15)11-13-5-4-6-14(21)9-13/h4-10,12H,11H2,1-3H3,(H,23,25)
InChIKeyPPXYGEJQOYZYGE-UHFFFAOYSA-N
XLogP3.86
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide (CID 19338329) is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)c(OC)c1OC.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide?
The InChIKey is PPXYGEJQOYZYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-26-17-8-7-16(18(27-2)19(17)28-3)20(25)23-15-10-22-24(12-15)11-13-5-4-6-14(21)9-13/h4-10,12H,11H2,1-3H3,(H,23,25).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide?
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide has a molecular weight of 401.85 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 19338329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).