(3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine

C13H18N4S — CID 120836296

IUPAC(3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine
SMILESCn1cc(-c2ccc(CN3CC[C@H](N)C3)s2)cn1
InChIInChI=1S/C13H18N4S/c1-16-7-10(6-15-16)13-3-2-12(18-13)9-17-5-4-11(14)8-17/h2-3,6-7,11H,4-5,8-9,14H2,1H3/t11-/m0/s1
InChIKeyPABBJYZVIMPFIL-NSHDSACASA-N
MW262.38 g/mol
LogP1.68
Rot. Bonds3

About (3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine

(3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine (PubChem CID 120836296) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is (3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine
PubChem CID120836296
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name(3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine
SMILESCn1cc(-c2ccc(CN3CC[C@H](N)C3)s2)cn1
InChIInChI=1S/C13H18N4S/c1-16-7-10(6-15-16)13-3-2-12(18-13)9-17-5-4-11(14)8-17/h2-3,6-7,11H,4-5,8-9,14H2,1H3/t11-/m0/s1
InChIKeyPABBJYZVIMPFIL-NSHDSACASA-N
XLogP1.68
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine (CID 120836296) is (3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine is Cn1cc(-c2ccc(CN3CC[C@H](N)C3)s2)cn1.
What is the InChIKey of (3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine?
The InChIKey is PABBJYZVIMPFIL-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N4S/c1-16-7-10(6-15-16)13-3-2-12(18-13)9-17-5-4-11(14)8-17/h2-3,6-7,11H,4-5,8-9,14H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine?
(3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine has a molecular weight of 262.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-(1-methylpyrazol-4-yl)thiophen-2-yl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 120836296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).