4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate

C17H15N4O2- — CID 131746946

IUPAC4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate
SMILESCn1ccc(N(Cc2ccc(C(=O)[O-])cc2)c2ccccn2)n1
InChIInChI=1S/C17H16N4O2/c1-20-11-9-16(19-20)21(15-4-2-3-10-18-15)12-13-5-7-14(8-6-13)17(22)23/h2-11H,12H2,1H3,(H,22,23)/p-1
InChIKeyRBDAKDOAWALKFU-UHFFFAOYSA-M
MW307.33 g/mol
LogP1.52
Rot. Bonds5

About 4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate

4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate (PubChem CID 131746946) has the molecular formula C17H15N4O2- and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate.

Molecular Properties

Compound Name4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate
PubChem CID131746946
Molecular FormulaC17H15N4O2-
Molecular Weight307.33 g/mol
Exact Mass307.12
IUPAC Name4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate
SMILESCn1ccc(N(Cc2ccc(C(=O)[O-])cc2)c2ccccn2)n1
InChIInChI=1S/C17H16N4O2/c1-20-11-9-16(19-20)21(15-4-2-3-10-18-15)12-13-5-7-14(8-6-13)17(22)23/h2-11H,12H2,1H3,(H,22,23)/p-1
InChIKeyRBDAKDOAWALKFU-UHFFFAOYSA-M
XLogP1.52
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

potassium 4-[[methyl(pyridin-2-yl)amino]methyl]benzoate
CID 67046735
N-[[4-[(dipyridin-2-ylamino)methyl]phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine
CID 91581925
4-[(dipyridin-2-ylamino)methyl]benzenecarboximidamide
CID 145422995
N-hydroxy-4-[[(3-methyl-1,2,4-oxadiazol-5-yl)-pyridin-2-ylamino]methyl]benzamide
CID 86282589
bis(N-benzyl-N-pyridin-2-ylpyridin-2-amine);platinum(2+);bis(trifluoromethanesulfonate)
CID 139174362
N-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methyl]-N-pyridin-2-ylpyridin-2-amine
CID 139198538
N-[[4-(dimethylamino)phenyl]methyl]-4-fluoro-N-pyridin-2-ylbenzamide
CID 35573441
N-[(4-chlorophenyl)methyl]-N-pyridin-2-ylbenzamide
CID 13304853
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-pyridin-2-ylbenzamide
CID 35573650
N-[[4-(dimethylamino)phenyl]methyl]-4-methoxy-N-pyridin-2-ylbenzamide
CID 35573662
4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23488803
[[4-[[(4-methylpiperazine-1-carbonyl)-pyridin-2-ylamino]methyl]benzoyl]amino] hypoiodite
CID 170095440

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate?
The IUPAC name of 4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate (CID 131746946) is 4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate.
What is the SMILES notation for 4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate?
The canonical SMILES for 4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate is Cn1ccc(N(Cc2ccc(C(=O)[O-])cc2)c2ccccn2)n1.
What is the InChIKey of 4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate?
The InChIKey is RBDAKDOAWALKFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N4O2/c1-20-11-9-16(19-20)21(15-4-2-3-10-18-15)12-13-5-7-14(8-6-13)17(22)23/h2-11H,12H2,1H3,(H,22,23)/p-1.
What are the key properties of 4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate?
4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate has a molecular weight of 307.33 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylpyrazol-3-yl)-pyridin-2-ylamino]methyl]benzoate is sourced from PubChem (CID 131746946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).