4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid

C11H13N3O2S — CID 114274566

IUPAC4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1cscc1CNCc1cn[nH]c1C(=O)O
InChIInChI=1S/C11H13N3O2S/c1-7-5-17-6-9(7)3-12-2-8-4-13-14-10(8)11(15)16/h4-6,12H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyCXOIRNQBTGAJFW-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.77
Rot. Bonds5

About 4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid

4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 114274566) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID114274566
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid
SMILESCc1cscc1CNCc1cn[nH]c1C(=O)O
InChIInChI=1S/C11H13N3O2S/c1-7-5-17-6-9(7)3-12-2-8-4-13-14-10(8)11(15)16/h4-6,12H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyCXOIRNQBTGAJFW-UHFFFAOYSA-N
XLogP1.77
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid
CID 114274567
4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274527
4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274537
4-butyl-1H-pyrazole-5-carboxylic acid
CID 69226428
2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894868
5-chloro-4-[(4-methylthiophen-3-yl)methylamino]-1H-pyridazin-6-one
CID 80747448
4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274520
6-methyl-4-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81244511
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetic acid
CID 43663721
4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274531
5-amino-6-[(4-methylthiophen-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81439609
4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499611

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid (CID 114274566) is 4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid is Cc1cscc1CNCc1cn[nH]c1C(=O)O.
What is the InChIKey of 4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is CXOIRNQBTGAJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-5-17-6-9(7)3-12-2-8-4-13-14-10(8)11(15)16/h4-6,12H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid?
4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 114274566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).