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

C10H12BrN3S — CID 115379859

IUPACN-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCc1n[nH]c(C)c1NCc1sccc1Br
InChIInChI=1S/C10H12BrN3S/c1-6-10(7(2)14-13-6)12-5-9-8(11)3-4-15-9/h3-4,12H,5H2,1-2H3,(H,13,14)
InChIKeyJIEPPJPDEXDCAN-UHFFFAOYSA-N
MW286.20 g/mol
LogP3.46
Rot. Bonds3

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

N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine (PubChem CID 115379859) has the molecular formula C10H12BrN3S and a molecular weight of 286.20 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
PubChem CID115379859
Molecular FormulaC10H12BrN3S
Molecular Weight286.20 g/mol
Exact Mass284.99
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCc1n[nH]c(C)c1NCc1sccc1Br
InChIInChI=1S/C10H12BrN3S/c1-6-10(7(2)14-13-6)12-5-9-8(11)3-4-15-9/h3-4,12H,5H2,1-2H3,(H,13,14)
InChIKeyJIEPPJPDEXDCAN-UHFFFAOYSA-N
XLogP3.46
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine (CID 115379859) is N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine is Cc1n[nH]c(C)c1NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine?
The InChIKey is JIEPPJPDEXDCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3S/c1-6-10(7(2)14-13-6)12-5-9-8(11)3-4-15-9/h3-4,12H,5H2,1-2H3,(H,13,14).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine?
N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine has a molecular weight of 286.20 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine is sourced from PubChem (CID 115379859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).