5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid

C13H17N3O3 — CID 79084792

IUPAC5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C13H17N3O3/c1-9(11-4-5-12(19-11)13(17)18)15(2)7-10-6-14-16(3)8-10/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChIKeyPZCBNECRYAKLHX-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.90
Rot. Bonds5

About 5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid

5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid (PubChem CID 79084792) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid
PubChem CID79084792
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid
SMILESCC(c1ccc(C(=O)O)o1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C13H17N3O3/c1-9(11-4-5-12(19-11)13(17)18)15(2)7-10-6-14-16(3)8-10/h4-6,8-9H,7H2,1-3H3,(H,17,18)
InChIKeyPZCBNECRYAKLHX-UHFFFAOYSA-N
XLogP1.90
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[methyl-[(4-methylphenyl)methyl]amino]ethyl]furan-2-carboxylic acid
CID 79083648
5-[1-[methyl(thiophen-3-ylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79084704
5-[1-(1-methylpyrazol-4-yl)sulfanylethyl]furan-2-carboxylic acid
CID 79084857
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-phenylpropan-1-one
CID 60681815
5-[1-[methyl(pyridin-2-ylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79084352
(2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 124506995
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-(4-methylphenyl)propan-1-one
CID 62035251
1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
CID 104554967
(2S)-2-[benzyl(methyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 95772431
5-[1-[bis(cyclopropylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090935
5-[1-[butan-2-yl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 79083835
(2R)-2-(3-ethylphenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetic acid
CID 97204167

Frequently Asked Questions

What is the IUPAC name of 5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid (CID 79084792) is 5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid is CC(c1ccc(C(=O)O)o1)N(C)Cc1cnn(C)c1.
What is the InChIKey of 5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid?
The InChIKey is PZCBNECRYAKLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(11-4-5-12(19-11)13(17)18)15(2)7-10-6-14-16(3)8-10/h4-6,8-9H,7H2,1-3H3,(H,17,18).
What are the key properties of 5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid?
5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 79084792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).