N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

C13H21N5O2S — CID 141168698

IUPACN-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC(CN1CCN(C(=O)CS)CC1)NC(=O)c1ccn[nH]1
InChIInChI=1S/C13H21N5O2S/c1-10(15-13(20)11-2-3-14-16-11)8-17-4-6-18(7-5-17)12(19)9-21/h2-3,10,21H,4-9H2,1H3,(H,14,16)(H,15,20)
InChIKeyRMJZTZWOYZEBLJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP-0.40
Rot. Bonds5

About N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 141168698) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID141168698
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC NameN-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESCC(CN1CCN(C(=O)CS)CC1)NC(=O)c1ccn[nH]1
InChIInChI=1S/C13H21N5O2S/c1-10(15-13(20)11-2-3-14-16-11)8-17-4-6-18(7-5-17)12(19)9-21/h2-3,10,21H,4-9H2,1H3,(H,14,16)(H,15,20)
InChIKeyRMJZTZWOYZEBLJ-UHFFFAOYSA-N
XLogP-0.40
TPSA81.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (CID 141168698) is N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is CC(CN1CCN(C(=O)CS)CC1)NC(=O)c1ccn[nH]1.
What is the InChIKey of N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is RMJZTZWOYZEBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-10(15-13(20)11-2-3-14-16-11)8-17-4-6-18(7-5-17)12(19)9-21/h2-3,10,21H,4-9H2,1H3,(H,14,16)(H,15,20).
What are the key properties of N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 311.41 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-sulfanylacetyl)piperazin-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 141168698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).