(1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine

C12H17N3S — CID 81398244

IUPAC(1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
SMILESCc1c(CN[C@@H](C)c2cccs2)cnn1C
InChIInChI=1S/C12H17N3S/c1-9(12-5-4-6-16-12)13-7-11-8-14-15(3)10(11)2/h4-6,8-9,13H,7H2,1-3H3/t9-/m0/s1
InChIKeyMOHZQDBMNRCBHY-VIFPVBQESA-N
MW235.36 g/mol
LogP2.64
Rot. Bonds4

About (1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine

(1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine (PubChem CID 81398244) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is (1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
PubChem CID81398244
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name(1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
SMILESCc1c(CN[C@@H](C)c2cccs2)cnn1C
InChIInChI=1S/C12H17N3S/c1-9(12-5-4-6-16-12)13-7-11-8-14-15(3)10(11)2/h4-6,8-9,13H,7H2,1-3H3/t9-/m0/s1
InChIKeyMOHZQDBMNRCBHY-VIFPVBQESA-N
XLogP2.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-2-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 103851641
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-3-ylethanamine
CID 79579433
N'-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 79578963
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(furan-2-yl)ethanamine
CID 79579138
(1R)-N-[(2-methylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81399075
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 103851647
(1R)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81399161
(1R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thieno[3,2-b]pyridin-6-ylethanamine
CID 97108445
1-[(1,5-dimethylpyrazol-4-yl)methylamino]ethanol
CID 155693973
(1R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81408199
(1S)-1-(3-chlorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 81372486
2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 28683494

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine (CID 81398244) is (1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine is Cc1c(CN[C@@H](C)c2cccs2)cnn1C.
What is the InChIKey of (1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine?
The InChIKey is MOHZQDBMNRCBHY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3S/c1-9(12-5-4-6-16-12)13-7-11-8-14-15(3)10(11)2/h4-6,8-9,13H,7H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine?
(1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine has a molecular weight of 235.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 81398244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).