(3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one

C24H22N4O3 — CID 26003946

IUPAC(3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H22N4O3/c1-15-21(16(2)28(26-15)18-9-4-3-5-10-18)22-23(29)25-12-13-27(22)24(30)20-14-17-8-6-7-11-19(17)31-20/h3-11,14,22H,12-13H2,1-2H3,(H,25,29)/t22-/m0/s1
InChIKeyXASGGVQUMPCDPW-QFIPXVFZSA-N
MW414.47 g/mol
LogP3.55
Rot. Bonds3

About (3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one

(3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (PubChem CID 26003946) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is (3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
PubChem CID26003946
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name(3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C(=O)c1cc2ccccc2o1
InChIInChI=1S/C24H22N4O3/c1-15-21(16(2)28(26-15)18-9-4-3-5-10-18)22-23(29)25-12-13-27(22)24(30)20-14-17-8-6-7-11-19(17)31-20/h3-11,14,22H,12-13H2,1-2H3,(H,25,29)/t22-/m0/s1
InChIKeyXASGGVQUMPCDPW-QFIPXVFZSA-N
XLogP3.55
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The IUPAC name of (3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (CID 26003946) is (3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for (3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The canonical SMILES for (3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C(=O)c1cc2ccccc2o1.
What is the InChIKey of (3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The InChIKey is XASGGVQUMPCDPW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15-21(16(2)28(26-15)18-9-4-3-5-10-18)22-23(29)25-12-13-27(22)24(30)20-14-17-8-6-7-11-19(17)31-20/h3-11,14,22H,12-13H2,1-2H3,(H,25,29)/t22-/m0/s1.
What are the key properties of (3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
(3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one has a molecular weight of 414.47 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1-benzofuran-2-carbonyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 26003946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).