N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide

C23H24BrN5O2 — CID 91887660

IUPACN-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)[nH]n3)CC2)c1
InChIInChI=1S/C23H24BrN5O2/c1-16(30)25-20-5-2-4-18(14-20)23(31)29-11-3-10-28(12-13-29)22-15-21(26-27-22)17-6-8-19(24)9-7-17/h2,4-9,14-15H,3,10-13H2,1H3,(H,25,30)(H,26,27)
InChIKeyRNZHOJPIKMLGOA-UHFFFAOYSA-N
MW482.38 g/mol
LogP4.15
Rot. Bonds4

About N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 91887660) has the molecular formula C23H24BrN5O2 and a molecular weight of 482.38 g/mol. Its IUPAC name is N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID91887660
Molecular FormulaC23H24BrN5O2
Molecular Weight482.38 g/mol
Exact Mass481.11
IUPAC NameN-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)[nH]n3)CC2)c1
InChIInChI=1S/C23H24BrN5O2/c1-16(30)25-20-5-2-4-18(14-20)23(31)29-11-3-10-28(12-13-29)22-15-21(26-27-22)17-6-8-19(24)9-7-17/h2,4-9,14-15H,3,10-13H2,1H3,(H,25,30)(H,26,27)
InChIKeyRNZHOJPIKMLGOA-UHFFFAOYSA-N
XLogP4.15
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 91887660) is N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)N2CCCN(c3cc(-c4ccc(Br)cc4)[nH]n3)CC2)c1.
What is the InChIKey of N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is RNZHOJPIKMLGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O2/c1-16(30)25-20-5-2-4-18(14-20)23(31)29-11-3-10-28(12-13-29)22-15-21(26-27-22)17-6-8-19(24)9-7-17/h2,4-9,14-15H,3,10-13H2,1H3,(H,25,30)(H,26,27).
What are the key properties of N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 482.38 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-(4-bromophenyl)-1H-pyrazol-3-yl]-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 91887660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).