[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone

C24H34ClN3O3 — CID 155991310

IUPAC[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCCC(O)(COc2cc(C)c(Cl)c(C)c2)CC1
InChIInChI=1S/C24H34ClN3O3/c1-6-28-21(14-20(26-28)16(2)3)23(29)27-10-7-8-24(30,9-11-27)15-31-19-12-17(4)22(25)18(5)13-19/h12-14,16,30H,6-11,15H2,1-5H3
InChIKeyHBPLIKHDWOUGNH-UHFFFAOYSA-N
MW448.01 g/mol
LogP4.73
Rot. Bonds6

About [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone

[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 155991310) has the molecular formula C24H34ClN3O3 and a molecular weight of 448.01 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
PubChem CID155991310
Molecular FormulaC24H34ClN3O3
Molecular Weight448.01 g/mol
Exact Mass447.23
IUPAC Name[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCCn1nc(C(C)C)cc1C(=O)N1CCCC(O)(COc2cc(C)c(Cl)c(C)c2)CC1
InChIInChI=1S/C24H34ClN3O3/c1-6-28-21(14-20(26-28)16(2)3)23(29)27-10-7-8-24(30,9-11-27)15-31-19-12-17(4)22(25)18(5)13-19/h12-14,16,30H,6-11,15H2,1-5H3
InChIKeyHBPLIKHDWOUGNH-UHFFFAOYSA-N
XLogP4.73
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 155991310) is [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone is CCn1nc(C(C)C)cc1C(=O)N1CCCC(O)(COc2cc(C)c(Cl)c(C)c2)CC1.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is HBPLIKHDWOUGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O3/c1-6-28-21(14-20(26-28)16(2)3)23(29)27-10-7-8-24(30,9-11-27)15-31-19-12-17(4)22(25)18(5)13-19/h12-14,16,30H,6-11,15H2,1-5H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 448.01 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 155991310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).