N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide

C16H26N4OS — CID 72907256

IUPACN-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCSCCCN1C[C@H](NC(=O)c2cnn(C)c2)[C@@H](C2CC2)C1
InChIInChI=1S/C16H26N4OS/c1-19-9-13(8-17-19)16(21)18-15-11-20(6-3-7-22-2)10-14(15)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyZSQAPTWJKWKUSD-CABCVRRESA-N
MW322.48 g/mol
LogP1.61
Rot. Bonds7

About N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide

N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 72907256) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
PubChem CID72907256
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide
SMILESCSCCCN1C[C@H](NC(=O)c2cnn(C)c2)[C@@H](C2CC2)C1
InChIInChI=1S/C16H26N4OS/c1-19-9-13(8-17-19)16(21)18-15-11-20(6-3-7-22-2)10-14(15)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1
InChIKeyZSQAPTWJKWKUSD-CABCVRRESA-N
XLogP1.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.61
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-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide (CID 72907256) is N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide is CSCCCN1C[C@H](NC(=O)c2cnn(C)c2)[C@@H](C2CC2)C1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is ZSQAPTWJKWKUSD-CABCVRRESA-N. The full InChI is InChI=1S/C16H26N4OS/c1-19-9-13(8-17-19)16(21)18-15-11-20(6-3-7-22-2)10-14(15)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,18,21)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide?
N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 322.48 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 72907256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).