5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C15H22ClN5O2 — CID 137343436

IUPAC5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(CCn3cc(Cl)cn3)CC2)N1
InChIInChI=1S/C15H22ClN5O2/c16-12-10-17-21(11-12)9-7-19-4-1-5-20(8-6-19)15(23)13-2-3-14(22)18-13/h10-11,13H,1-9H2,(H,18,22)
InChIKeySQCDVRBFHOOQOF-UHFFFAOYSA-N
MW339.83 g/mol
LogP0.35
Rot. Bonds4

About 5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 137343436) has the molecular formula C15H22ClN5O2 and a molecular weight of 339.83 g/mol. Its IUPAC name is 5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID137343436
Molecular FormulaC15H22ClN5O2
Molecular Weight339.83 g/mol
Exact Mass339.15
IUPAC Name5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(CCn3cc(Cl)cn3)CC2)N1
InChIInChI=1S/C15H22ClN5O2/c16-12-10-17-21(11-12)9-7-19-4-1-5-20(8-6-19)15(23)13-2-3-14(22)18-13/h10-11,13H,1-9H2,(H,18,22)
InChIKeySQCDVRBFHOOQOF-UHFFFAOYSA-N
XLogP0.35
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(2-pyrazol-1-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90508533
[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 137344996
5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 138808036
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
5-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808313
5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342449
5-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 110689654
5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816232
5-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 90561459
5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808253
5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 138808945
3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one
CID 70715350

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 137343436) is 5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCCN(CCn3cc(Cl)cn3)CC2)N1.
What is the InChIKey of 5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is SQCDVRBFHOOQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O2/c16-12-10-17-21(11-12)9-7-19-4-1-5-20(8-6-19)15(23)13-2-3-14(22)18-13/h10-11,13H,1-9H2,(H,18,22).
What are the key properties of 5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 339.83 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 137343436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).