N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine

C11H14BrN3OS — CID 43729134

IUPACN-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine
SMILESCOCCn1cc(NCc2csc(Br)c2)cn1
InChIInChI=1S/C11H14BrN3OS/c1-16-3-2-15-7-10(6-14-15)13-5-9-4-11(12)17-8-9/h4,6-8,13H,2-3,5H2,1H3
InChIKeyNFSUFVQSSPIYQO-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.97
Rot. Bonds6

About N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine

N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine (PubChem CID 43729134) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine
PubChem CID43729134
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine
SMILESCOCCn1cc(NCc2csc(Br)c2)cn1
InChIInChI=1S/C11H14BrN3OS/c1-16-3-2-15-7-10(6-14-15)13-5-9-4-11(12)17-8-9/h4,6-8,13H,2-3,5H2,1H3
InChIKeyNFSUFVQSSPIYQO-UHFFFAOYSA-N
XLogP2.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine (CID 43729134) is N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine is COCCn1cc(NCc2csc(Br)c2)cn1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine?
The InChIKey is NFSUFVQSSPIYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c1-16-3-2-15-7-10(6-14-15)13-5-9-4-11(12)17-8-9/h4,6-8,13H,2-3,5H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine?
N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine has a molecular weight of 316.22 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine is sourced from PubChem (CID 43729134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).