(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one

C26H29FN4O2 — CID 129458255

IUPAC(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one
SMILESCCCN1CCN(C(=O)c2cnn(C)c2C)[C@H](Cc2ccccc2-c2ccc(F)cc2)C1=O
InChIInChI=1S/C26H29FN4O2/c1-4-13-30-14-15-31(25(32)23-17-28-29(3)18(23)2)24(26(30)33)16-20-7-5-6-8-22(20)19-9-11-21(27)12-10-19/h5-12,17,24H,4,13-16H2,1-3H3/t24-/m1/s1
InChIKeySMJFWQUUQMJQQV-XMMPIXPASA-N
MW448.54 g/mol
LogP3.84
Rot. Bonds6

About (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one

(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one (PubChem CID 129458255) has the molecular formula C26H29FN4O2 and a molecular weight of 448.54 g/mol. Its IUPAC name is (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one
PubChem CID129458255
Molecular FormulaC26H29FN4O2
Molecular Weight448.54 g/mol
Exact Mass448.23
IUPAC Name(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one
SMILESCCCN1CCN(C(=O)c2cnn(C)c2C)[C@H](Cc2ccccc2-c2ccc(F)cc2)C1=O
InChIInChI=1S/C26H29FN4O2/c1-4-13-30-14-15-31(25(32)23-17-28-29(3)18(23)2)24(26(30)33)16-20-7-5-6-8-22(20)19-9-11-21(27)12-10-19/h5-12,17,24H,4,13-16H2,1-3H3/t24-/m1/s1
InChIKeySMJFWQUUQMJQQV-XMMPIXPASA-N
XLogP3.84
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one?
The IUPAC name of (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one (CID 129458255) is (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one.
What is the SMILES notation for (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one?
The canonical SMILES for (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one is CCCN1CCN(C(=O)c2cnn(C)c2C)[C@H](Cc2ccccc2-c2ccc(F)cc2)C1=O.
What is the InChIKey of (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one?
The InChIKey is SMJFWQUUQMJQQV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H29FN4O2/c1-4-13-30-14-15-31(25(32)23-17-28-29(3)18(23)2)24(26(30)33)16-20-7-5-6-8-22(20)19-9-11-21(27)12-10-19/h5-12,17,24H,4,13-16H2,1-3H3/t24-/m1/s1.
What are the key properties of (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one?
(3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one has a molecular weight of 448.54 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(1,5-dimethylpyrazole-4-carbonyl)-3-[[2-(4-fluorophenyl)phenyl]methyl]-1-propylpiperazin-2-one is sourced from PubChem (CID 129458255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).