(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride

C20H28Cl2N4O2 — CID 71790585

IUPAC(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(CCn2nc(C)cc2C)CC1.Cl
InChIInChI=1S/C20H27ClN4O2.ClH/c1-15-13-16(2)25(22-15)12-10-23-7-4-8-24(11-9-23)20(26)18-14-17(21)5-6-19(18)27-3;/h5-6,13-14H,4,7-12H2,1-3H3;1H
InChIKeyPMSCRRLMQIOVOR-UHFFFAOYSA-N
MW427.38 g/mol
LogP3.43
Rot. Bonds5

About (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride

(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 71790585) has the molecular formula C20H28Cl2N4O2 and a molecular weight of 427.38 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID71790585
Molecular FormulaC20H28Cl2N4O2
Molecular Weight427.38 g/mol
Exact Mass426.16
IUPAC Name(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(CCn2nc(C)cc2C)CC1.Cl
InChIInChI=1S/C20H27ClN4O2.ClH/c1-15-13-16(2)25(22-15)12-10-23-7-4-8-24(11-9-23)20(26)18-14-17(21)5-6-19(18)27-3;/h5-6,13-14H,4,7-12H2,1-3H3;1H
InChIKeyPMSCRRLMQIOVOR-UHFFFAOYSA-N
XLogP3.43
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride (CID 71790585) is (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride is COc1ccc(Cl)cc1C(=O)N1CCCN(CCn2nc(C)cc2C)CC1.Cl.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is PMSCRRLMQIOVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O2.ClH/c1-15-13-16(2)25(22-15)12-10-23-7-4-8-24(11-9-23)20(26)18-14-17(21)5-6-19(18)27-3;/h5-6,13-14H,4,7-12H2,1-3H3;1H.
What are the key properties of (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
(5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 427.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 71790585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).