2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid

C16H19N3O2 — CID 77097432

IUPAC2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cc(C2CC2)n[nH]1)Cc1ccccc1C(=O)O
InChIInChI=1S/C16H19N3O2/c1-19(9-12-4-2-3-5-14(12)16(20)21)10-13-8-15(18-17-13)11-6-7-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,18)(H,20,21)
InChIKeyXVRGDHMQTHCVPH-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.62
Rot. Bonds6

About 2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid

2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid (PubChem CID 77097432) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid
PubChem CID77097432
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1cc(C2CC2)n[nH]1)Cc1ccccc1C(=O)O
InChIInChI=1S/C16H19N3O2/c1-19(9-12-4-2-3-5-14(12)16(20)21)10-13-8-15(18-17-13)11-6-7-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,18)(H,20,21)
InChIKeyXVRGDHMQTHCVPH-UHFFFAOYSA-N
XLogP2.62
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid (CID 77097432) is 2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid is CN(Cc1cc(C2CC2)n[nH]1)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is XVRGDHMQTHCVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19(9-12-4-2-3-5-14(12)16(20)21)10-13-8-15(18-17-13)11-6-7-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid?
2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 77097432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).