N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide

C22H26N4OS — CID 6625732

IUPACN-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NC1CCCC1
InChIInChI=1S/C22H26N4OS/c27-21(24-19-8-4-5-9-19)12-15-28-17-18-16-23-26(20-10-2-1-3-11-20)22(18)25-13-6-7-14-25/h1-3,6-7,10-11,13-14,16,19H,4-5,8-9,12,15,17H2,(H,24,27)
InChIKeyATEAJLZNZZKFPO-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.35
Rot. Bonds8

About N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide

N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide (PubChem CID 6625732) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
PubChem CID6625732
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide
SMILESO=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NC1CCCC1
InChIInChI=1S/C22H26N4OS/c27-21(24-19-8-4-5-9-19)12-15-28-17-18-16-23-26(20-10-2-1-3-11-20)22(18)25-13-6-7-14-25/h1-3,6-7,10-11,13-14,16,19H,4-5,8-9,12,15,17H2,(H,24,27)
InChIKeyATEAJLZNZZKFPO-UHFFFAOYSA-N
XLogP4.35
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The IUPAC name of N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide (CID 6625732) is N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide is O=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
The InChIKey is ATEAJLZNZZKFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c27-21(24-19-8-4-5-9-19)12-15-28-17-18-16-23-26(20-10-2-1-3-11-20)22(18)25-13-6-7-14-25/h1-3,6-7,10-11,13-14,16,19H,4-5,8-9,12,15,17H2,(H,24,27).
What are the key properties of N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide?
N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide has a molecular weight of 394.54 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 6625732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).