1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one

C21H25N5O3 — CID 167794977

IUPAC1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(Cc1cn[nH]c1)N1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1
InChIInChI=1S/C21H25N5O3/c27-19-6-2-9-26(19)18-5-1-4-17(13-18)21(29)25-8-3-7-24(10-11-25)20(28)12-16-14-22-23-15-16/h1,4-5,13-15H,2-3,6-12H2,(H,22,23)
InChIKeyJTDNZUOBCJYSPN-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.45
Rot. Bonds4

About 1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one

1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one (PubChem CID 167794977) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
PubChem CID167794977
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
SMILESO=C(Cc1cn[nH]c1)N1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1
InChIInChI=1S/C21H25N5O3/c27-19-6-2-9-26(19)18-5-1-4-17(13-18)21(29)25-8-3-7-24(10-11-25)20(28)12-16-14-22-23-15-16/h1,4-5,13-15H,2-3,6-12H2,(H,22,23)
InChIKeyJTDNZUOBCJYSPN-UHFFFAOYSA-N
XLogP1.45
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 110308578
1-[3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 55432883
1-[3-(4-phenylmethoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 51278700
1-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrrolidin-2-one
CID 3240026
1-[3-(4-benzoylpiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 18145970
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
4-(naphthalen-2-ylmethyl)-1-[3-(2-oxopyrrolidin-1-yl)benzoyl]-1,4-diazepan-5-one
CID 118757851
1-[3-[(6R)-4-acetyl-6-hydroxy-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one
CID 97130043
N-[[3-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]methyl]-3-(1H-pyrazol-4-yl)propanamide
CID 159166620
1-[3-[4-(5-nitrothiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]pyrrolidin-2-one
CID 46456227
1-[3-(3-phenoxypiperidine-1-carbonyl)phenyl]pyrrolidin-2-one
CID 110427239
2-[1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl]-1,3-thiazole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one (CID 167794977) is 1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one is O=C(Cc1cn[nH]c1)N1CCCN(C(=O)c2cccc(N3CCCC3=O)c2)CC1.
What is the InChIKey of 1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
The InChIKey is JTDNZUOBCJYSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c27-19-6-2-9-26(19)18-5-1-4-17(13-18)21(29)25-8-3-7-24(10-11-25)20(28)12-16-14-22-23-15-16/h1,4-5,13-15H,2-3,6-12H2,(H,22,23).
What are the key properties of 1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one?
1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one has a molecular weight of 395.46 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-(1H-pyrazol-4-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 167794977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).