1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol

C12H16BrN3OS — CID 75507734

IUPAC1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCn1cc(C(C)(O)CNCc2sccc2Br)cn1
InChIInChI=1S/C12H16BrN3OS/c1-12(17,9-5-15-16(2)7-9)8-14-6-11-10(13)3-4-18-11/h3-5,7,14,17H,6,8H2,1-2H3
InChIKeyGBOOMXPKUKFCQY-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.24
Rot. Bonds5

About 1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol

1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol (PubChem CID 75507734) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
PubChem CID75507734
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
SMILESCn1cc(C(C)(O)CNCc2sccc2Br)cn1
InChIInChI=1S/C12H16BrN3OS/c1-12(17,9-5-15-16(2)7-9)8-14-6-11-10(13)3-4-18-11/h3-5,7,14,17H,6,8H2,1-2H3
InChIKeyGBOOMXPKUKFCQY-UHFFFAOYSA-N
XLogP2.24
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol (CID 75507734) is 1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol is Cn1cc(C(C)(O)CNCc2sccc2Br)cn1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
The InChIKey is GBOOMXPKUKFCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-12(17,9-5-15-16(2)7-9)8-14-6-11-10(13)3-4-18-11/h3-5,7,14,17H,6,8H2,1-2H3.
What are the key properties of 1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol?
1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol has a molecular weight of 330.25 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol is sourced from PubChem (CID 75507734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).