4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide

C20H28N4O2 — CID 59173799

IUPAC4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)n[nH]2)cc1
InChIInChI=1S/C20H28N4O2/c1-26-17-10-8-16(9-11-17)18-15-19(23-22-18)21-20(25)7-6-14-24-12-4-2-3-5-13-24/h8-11,15H,2-7,12-14H2,1H3,(H2,21,22,23,25)
InChIKeyKOTAZQOZDGBEDN-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.68
Rot. Bonds7

About 4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide

4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide (PubChem CID 59173799) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide
PubChem CID59173799
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)n[nH]2)cc1
InChIInChI=1S/C20H28N4O2/c1-26-17-10-8-16(9-11-17)18-15-19(23-22-18)21-20(25)7-6-14-24-12-4-2-3-5-13-24/h8-11,15H,2-7,12-14H2,1H3,(H2,21,22,23,25)
InChIKeyKOTAZQOZDGBEDN-UHFFFAOYSA-N
XLogP3.68
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide?
The IUPAC name of 4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide (CID 59173799) is 4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide is COc1ccc(-c2cc(NC(=O)CCCN3CCCCCC3)n[nH]2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide?
The InChIKey is KOTAZQOZDGBEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-26-17-10-8-16(9-11-17)18-15-19(23-22-18)21-20(25)7-6-14-24-12-4-2-3-5-13-24/h8-11,15H,2-7,12-14H2,1H3,(H2,21,22,23,25).
What are the key properties of 4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide?
4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide has a molecular weight of 356.47 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]butanamide is sourced from PubChem (CID 59173799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).