N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide

C12H20N4OS — CID 82908845

IUPACN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide
SMILESCc1[nH]ncc1CCCNC(=O)C1CSCCN1
InChIInChI=1S/C12H20N4OS/c1-9-10(7-15-16-9)3-2-4-14-12(17)11-8-18-6-5-13-11/h7,11,13H,2-6,8H2,1H3,(H,14,17)(H,15,16)
InChIKeyQGGNMXRZHNMMJM-UHFFFAOYSA-N
MW268.39 g/mol
LogP0.47
Rot. Bonds5

About N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide

N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide (PubChem CID 82908845) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide
PubChem CID82908845
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC NameN-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide
SMILESCc1[nH]ncc1CCCNC(=O)C1CSCCN1
InChIInChI=1S/C12H20N4OS/c1-9-10(7-15-16-9)3-2-4-14-12(17)11-8-18-6-5-13-11/h7,11,13H,2-6,8H2,1H3,(H,14,17)(H,15,16)
InChIKeyQGGNMXRZHNMMJM-UHFFFAOYSA-N
XLogP0.47
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide (CID 82908845) is N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide is Cc1[nH]ncc1CCCNC(=O)C1CSCCN1.
What is the InChIKey of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide?
The InChIKey is QGGNMXRZHNMMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-9-10(7-15-16-9)3-2-4-14-12(17)11-8-18-6-5-13-11/h7,11,13H,2-6,8H2,1H3,(H,14,17)(H,15,16).
What are the key properties of N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide?
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide has a molecular weight of 268.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 82908845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).