1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one

C24H27ClN4O2 — CID 91904666

IUPAC1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C24H27ClN4O2/c1-31-22-6-3-2-5-19(22)9-12-24(30)29-14-4-13-28(15-16-29)23-17-21(26-27-23)18-7-10-20(25)11-8-18/h2-3,5-8,10-11,17H,4,9,12-16H2,1H3,(H,26,27)
InChIKeyNXDGAKKUFGTXBE-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.41
Rot. Bonds6

About 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one

1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 91904666) has the molecular formula C24H27ClN4O2 and a molecular weight of 438.96 g/mol. Its IUPAC name is 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one
PubChem CID91904666
Molecular FormulaC24H27ClN4O2
Molecular Weight438.96 g/mol
Exact Mass438.18
IUPAC Name1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C24H27ClN4O2/c1-31-22-6-3-2-5-19(22)9-12-24(30)29-14-4-13-28(15-16-29)23-17-21(26-27-23)18-7-10-20(25)11-8-18/h2-3,5-8,10-11,17H,4,9,12-16H2,1H3,(H,26,27)
InChIKeyNXDGAKKUFGTXBE-UHFFFAOYSA-N
XLogP4.41
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one (CID 91904666) is 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1.
What is the InChIKey of 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is NXDGAKKUFGTXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2/c1-31-22-6-3-2-5-19(22)9-12-24(30)29-14-4-13-28(15-16-29)23-17-21(26-27-23)18-7-10-20(25)11-8-18/h2-3,5-8,10-11,17H,4,9,12-16H2,1H3,(H,26,27).
What are the key properties of 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one?
1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 438.96 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 91904666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).