[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C17H20ClFN4O — CID 137344996

IUPAC[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCCN(CCn2cc(Cl)cn2)CC1
InChIInChI=1S/C17H20ClFN4O/c18-14-12-20-23(13-14)11-9-21-6-3-7-22(10-8-21)17(24)15-4-1-2-5-16(15)19/h1-2,4-5,12-13H,3,6-11H2
InChIKeyLBILSBABWHVMIW-UHFFFAOYSA-N
MW350.82 g/mol
LogP2.52
Rot. Bonds4

About [4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 137344996) has the molecular formula C17H20ClFN4O and a molecular weight of 350.82 g/mol. Its IUPAC name is [4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID137344996
Molecular FormulaC17H20ClFN4O
Molecular Weight350.82 g/mol
Exact Mass350.13
IUPAC Name[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)N1CCCN(CCn2cc(Cl)cn2)CC1
InChIInChI=1S/C17H20ClFN4O/c18-14-12-20-23(13-14)11-9-21-6-3-7-22(10-8-21)17(24)15-4-1-2-5-16(15)19/h1-2,4-5,12-13H,3,6-11H2
InChIKeyLBILSBABWHVMIW-UHFFFAOYSA-N
XLogP2.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137343436
[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850151
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(2-fluorophenyl)methanone;hydrochloride
CID 21275355
(2-chloro-3-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 81461505
2-fluoro-N-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3455522
2-fluoro-N-[2-methyl-6-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 86905517
(4-butylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 113072774
(2-fluorophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533244
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
3-(4-chloropyrazol-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 70752053
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 137344996) is [4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)N1CCCN(CCn2cc(Cl)cn2)CC1.
What is the InChIKey of [4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is LBILSBABWHVMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O/c18-14-12-20-23(13-14)11-9-21-6-3-7-22(10-8-21)17(24)15-4-1-2-5-16(15)19/h1-2,4-5,12-13H,3,6-11H2.
What are the key properties of [4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 350.82 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 137344996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).