(3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine

C15H19N7S — CID 167794833

IUPAC(3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine
SMILESCn1ccc(-c2nc(CN[C@@H]3CNC[C@@H]3n3cccn3)cs2)n1
InChIInChI=1S/C15H19N7S/c1-21-6-3-12(20-21)15-19-11(10-23-15)7-17-13-8-16-9-14(13)22-5-2-4-18-22/h2-6,10,13-14,16-17H,7-9H2,1H3/t13-,14+/m1/s1
InChIKeyXZDNUXAXHWGECM-KGLIPLIRSA-N
MW329.43 g/mol
LogP1.04
Rot. Bonds5

About (3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine

(3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine (PubChem CID 167794833) has the molecular formula C15H19N7S and a molecular weight of 329.43 g/mol. Its IUPAC name is (3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine
PubChem CID167794833
Molecular FormulaC15H19N7S
Molecular Weight329.43 g/mol
Exact Mass329.14
IUPAC Name(3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine
SMILESCn1ccc(-c2nc(CN[C@@H]3CNC[C@@H]3n3cccn3)cs2)n1
InChIInChI=1S/C15H19N7S/c1-21-6-3-12(20-21)15-19-11(10-23-15)7-17-13-8-16-9-14(13)22-5-2-4-18-22/h2-6,10,13-14,16-17H,7-9H2,1H3/t13-,14+/m1/s1
InChIKeyXZDNUXAXHWGECM-KGLIPLIRSA-N
XLogP1.04
TPSA72.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine (CID 167794833) is (3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine is Cn1ccc(-c2nc(CN[C@@H]3CNC[C@@H]3n3cccn3)cs2)n1.
What is the InChIKey of (3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine?
The InChIKey is XZDNUXAXHWGECM-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H19N7S/c1-21-6-3-12(20-21)15-19-11(10-23-15)7-17-13-8-16-9-14(13)22-5-2-4-18-22/h2-6,10,13-14,16-17H,7-9H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine?
(3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine has a molecular weight of 329.43 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-(1-methylpyrazol-3-yl)-1,3-thiazol-4-yl]methyl]-4-pyrazol-1-ylpyrrolidin-3-amine is sourced from PubChem (CID 167794833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).