N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine

C12H17N3S — CID 103854906

IUPACN-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCc1cc(CNC(C)c2cn[nH]c2)c(C)s1
InChIInChI=1S/C12H17N3S/c1-8-4-11(10(3)16-8)5-13-9(2)12-6-14-15-7-12/h4,6-7,9,13H,5H2,1-3H3,(H,14,15)
InChIKeyQMFWVMXNQQZDMY-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.94
Rot. Bonds4

About N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine

N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine (PubChem CID 103854906) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
PubChem CID103854906
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
SMILESCc1cc(CNC(C)c2cn[nH]c2)c(C)s1
InChIInChI=1S/C12H17N3S/c1-8-4-11(10(3)16-8)5-13-9(2)12-6-14-15-7-12/h4,6-7,9,13H,5H2,1-3H3,(H,14,15)
InChIKeyQMFWVMXNQQZDMY-UHFFFAOYSA-N
XLogP2.94
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 66242816
N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103854966
N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103855026
2,4-dichloro-6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103854969
1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 113339143
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(5-ethyl-1,3-thiazol-2-yl)ethanamine
CID 115697598
2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 114158445
4-methoxy-2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103923964
6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
CID 103855082
N-(1-benzothiophen-3-ylmethyl)-1-(1H-pyrazol-4-yl)ethanamine
CID 113339139
2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 113339174
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103894057

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The IUPAC name of N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine (CID 103854906) is N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine is Cc1cc(CNC(C)c2cn[nH]c2)c(C)s1.
What is the InChIKey of N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
The InChIKey is QMFWVMXNQQZDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-8-4-11(10(3)16-8)5-13-9(2)12-6-14-15-7-12/h4,6-7,9,13H,5H2,1-3H3,(H,14,15).
What are the key properties of N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine?
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine has a molecular weight of 235.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 103854906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).