3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide

C22H24ClN3O3 — CID 126751785

IUPAC3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide
SMILESCOc1c(CNC(=O)c2ccc(C(C)Oc3ccccc3)c(Cl)c2)c(C)nn1C
InChIInChI=1S/C22H24ClN3O3/c1-14-19(22(28-4)26(3)25-14)13-24-21(27)16-10-11-18(20(23)12-16)15(2)29-17-8-6-5-7-9-17/h5-12,15H,13H2,1-4H3,(H,24,27)
InChIKeyYVBNMJULUNFDCP-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.46
Rot. Bonds7

About 3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide

3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide (PubChem CID 126751785) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide
PubChem CID126751785
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide
SMILESCOc1c(CNC(=O)c2ccc(C(C)Oc3ccccc3)c(Cl)c2)c(C)nn1C
InChIInChI=1S/C22H24ClN3O3/c1-14-19(22(28-4)26(3)25-14)13-24-21(27)16-10-11-18(20(23)12-16)15(2)29-17-8-6-5-7-9-17/h5-12,15H,13H2,1-4H3,(H,24,27)
InChIKeyYVBNMJULUNFDCP-UHFFFAOYSA-N
XLogP4.46
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide?
The IUPAC name of 3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide (CID 126751785) is 3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide.
What is the SMILES notation for 3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide?
The canonical SMILES for 3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide is COc1c(CNC(=O)c2ccc(C(C)Oc3ccccc3)c(Cl)c2)c(C)nn1C.
What is the InChIKey of 3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide?
The InChIKey is YVBNMJULUNFDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-14-19(22(28-4)26(3)25-14)13-24-21(27)16-10-11-18(20(23)12-16)15(2)29-17-8-6-5-7-9-17/h5-12,15H,13H2,1-4H3,(H,24,27).
What are the key properties of 3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide?
3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide has a molecular weight of 413.91 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-4-(1-phenoxyethyl)benzamide is sourced from PubChem (CID 126751785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).