2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride

C11H13ClFN3O2S — CID 126968101

IUPAC2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride
SMILESCc1cc(NCc2ccc(F)s2)n(CC(=O)O)n1.Cl
InChIInChI=1S/C11H12FN3O2S.ClH/c1-7-4-10(15(14-7)6-11(16)17)13-5-8-2-3-9(12)18-8;/h2-4,13H,5-6H2,1H3,(H,16,17);1H
InChIKeyPXGCYDTYPISTBX-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.51
Rot. Bonds5

About 2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride

2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride (PubChem CID 126968101) has the molecular formula C11H13ClFN3O2S and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride
PubChem CID126968101
Molecular FormulaC11H13ClFN3O2S
Molecular Weight305.76 g/mol
Exact Mass305.04
IUPAC Name2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride
SMILESCc1cc(NCc2ccc(F)s2)n(CC(=O)O)n1.Cl
InChIInChI=1S/C11H12FN3O2S.ClH/c1-7-4-10(15(14-7)6-11(16)17)13-5-8-2-3-9(12)18-8;/h2-4,13H,5-6H2,1H3,(H,16,17);1H
InChIKeyPXGCYDTYPISTBX-UHFFFAOYSA-N
XLogP2.51
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride (CID 126968101) is 2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride is Cc1cc(NCc2ccc(F)s2)n(CC(=O)O)n1.Cl.
What is the InChIKey of 2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride?
The InChIKey is PXGCYDTYPISTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S.ClH/c1-7-4-10(15(14-7)6-11(16)17)13-5-8-2-3-9(12)18-8;/h2-4,13H,5-6H2,1H3,(H,16,17);1H.
What are the key properties of 2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride?
2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride has a molecular weight of 305.76 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-fluorothiophen-2-yl)methylamino]-3-methylpyrazol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 126968101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).