formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid

C16H22N4O4 — CID 171687066

IUPACformic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid
SMILESCC(c1ccccn1)N(C)Cc1cnn(CCC(=O)O)c1.O=CO
InChIInChI=1S/C15H20N4O2.CH2O2/c1-12(14-5-3-4-7-16-14)18(2)10-13-9-17-19(11-13)8-6-15(20)21;2-1-3/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,20,21);1H,(H,2,3)
InChIKeyWXSHMPJLTMQWLI-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.65
Rot. Bonds7

About formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid

formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid (PubChem CID 171687066) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Nameformic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid
PubChem CID171687066
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Nameformic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid
SMILESCC(c1ccccn1)N(C)Cc1cnn(CCC(=O)O)c1.O=CO
InChIInChI=1S/C15H20N4O2.CH2O2/c1-12(14-5-3-4-7-16-14)18(2)10-13-9-17-19(11-13)8-6-15(20)21;2-1-3/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,20,21);1H,(H,2,3)
InChIKeyWXSHMPJLTMQWLI-UHFFFAOYSA-N
XLogP1.65
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[(1-ethenylpyrazol-4-yl)methyl]-N-methyl-1-pyridin-2-ylethanamine
CID 99841792
3-[methyl(1-pyridin-2-ylethyl)amino]propanoic acid
CID 65063476
2-[methyl-[(1R)-1-pyridin-2-ylethyl]amino]acetic acid
CID 95935067
N-methyl-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1-pyridin-2-ylethanamine
CID 56716440
N-benzyl-1-methyl-N-[(1R)-1-pyridin-2-ylethyl]pyrazole-4-carboxamide
CID 95324134
methyl 3-[[methyl(1-pyridin-2-ylethyl)amino]methyl]benzoate
CID 56713563
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-phenylpropan-1-one
CID 60681815
3-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]pyrazol-1-yl]propanoic acid
CID 122558861
3-[methyl(1-pyridin-2-ylethyl)amino]butanoic acid
CID 110838590
N-methyl-1-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 75417275
(1S)-N-methyl-1-pyridin-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 97314250
(1R)-N-methyl-N-[(1-methylindol-2-yl)methyl]-1-pyridin-2-ylethanamine
CID 95133375

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid (CID 171687066) is formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid is CC(c1ccccn1)N(C)Cc1cnn(CCC(=O)O)c1.O=CO.
What is the InChIKey of formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid?
The InChIKey is WXSHMPJLTMQWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2.CH2O2/c1-12(14-5-3-4-7-16-14)18(2)10-13-9-17-19(11-13)8-6-15(20)21;2-1-3/h3-5,7,9,11-12H,6,8,10H2,1-2H3,(H,20,21);1H,(H,2,3).
What are the key properties of formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid?
formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid has a molecular weight of 334.38 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[4-[[methyl(1-pyridin-2-ylethyl)amino]methyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 171687066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).