2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid

C14H17N3O2 — CID 77081201

IUPAC2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid
SMILESCc1[nH]ncc1CN(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H17N3O2/c1-10-12(7-15-16-10)9-17(2)8-11-5-3-4-6-13(11)14(18)19/h3-7H,8-9H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyPKWYGHGSXDUITE-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.05
Rot. Bonds5

About 2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid

2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid (PubChem CID 77081201) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid
PubChem CID77081201
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid
SMILESCc1[nH]ncc1CN(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H17N3O2/c1-10-12(7-15-16-10)9-17(2)8-11-5-3-4-6-13(11)14(18)19/h3-7H,8-9H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyPKWYGHGSXDUITE-UHFFFAOYSA-N
XLogP2.05
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 43473283
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
N'-methyl-N'-[(5-methyl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 162144971
2-iodo-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 118972141
2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 61418111
2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl-methylamino]methyl]pyridine-3-carboxylic acid
CID 50963732
2-[2-[methyl-(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]benzoic acid
CID 104547005
2-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylacetamide
CID 54896815
2-[2-[methyl(2H-triazole-4-carbonyl)amino]ethyl]benzoic acid
CID 104547013
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid (CID 77081201) is 2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid is Cc1[nH]ncc1CN(C)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is PKWYGHGSXDUITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-12(7-15-16-10)9-17(2)8-11-5-3-4-6-13(11)14(18)19/h3-7H,8-9H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid?
2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 77081201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).