[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C22H29N7O2S — CID 171380701

IUPAC[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESCc1cc(N2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(N=O)C3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C22H29N7O2S/c1-17-13-21(29(23-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(28(15-19)24-31)22(30)27-11-12-32-16-27/h2-6,13,19-20H,7-12,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyIYENZLVIPPWVGL-PMACEKPBSA-N
MW455.59 g/mol
LogP1.96
Rot. Bonds5

About [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 171380701) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID171380701
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Name[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILESCc1cc(N2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(N=O)C3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C22H29N7O2S/c1-17-13-21(29(23-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(28(15-19)24-31)22(30)27-11-12-32-16-27/h2-6,13,19-20H,7-12,14-16H2,1H3/t19-,20-/m0/s1
InChIKeyIYENZLVIPPWVGL-PMACEKPBSA-N
XLogP1.96
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 171380701) is [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)N4CCSC4)N(N=O)C3)CC2)n(-c2ccccc2)n1.
What is the InChIKey of [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is IYENZLVIPPWVGL-PMACEKPBSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-17-13-21(29(23-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(28(15-19)24-31)22(30)27-11-12-32-16-27/h2-6,13,19-20H,7-12,14-16H2,1H3/t19-,20-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 455.59 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 171380701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).