benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate

C18H17N3O2 — CID 71846936

IUPACbenzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate
SMILESCn1cc(Nc2cccc(C(=O)OCc3ccccc3)c2)cn1
InChIInChI=1S/C18H17N3O2/c1-21-12-17(11-19-21)20-16-9-5-8-15(10-16)18(22)23-13-14-6-3-2-4-7-14/h2-12,20H,13H2,1H3
InChIKeyPNQKSUGUOCSTFF-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.52
Rot. Bonds5

About benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate

benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate (PubChem CID 71846936) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate.

Molecular Properties

Compound Namebenzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate
PubChem CID71846936
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Namebenzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate
SMILESCn1cc(Nc2cccc(C(=O)OCc3ccccc3)c2)cn1
InChIInChI=1S/C18H17N3O2/c1-21-12-17(11-19-21)20-16-9-5-8-15(10-16)18(22)23-13-14-6-3-2-4-7-14/h2-12,20H,13H2,1H3
InChIKeyPNQKSUGUOCSTFF-UHFFFAOYSA-N
XLogP3.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(1-methylpyrazol-4-yl)amino]phenyl]ethanone
CID 82536724
1-cyclopropylethyl 3-[(1-methylpyrazol-4-yl)amino]benzoate
CID 71906087
3-[(1-methylpyrazol-4-yl)amino]-N-(2-phenoxypropyl)benzamide
CID 71914773
benzyl 3-hydroxybenzoate
CID 11736317
[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone
CID 97235719
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl benzoate
CID 2345
N-ethyl-N-(furan-3-ylmethyl)-3-[(1-methylpyrazol-4-yl)amino]benzamide
CID 71914810
(1-methylpyrazol-4-yl)methyl 3-(propan-2-ylsulfamoyl)benzoate
CID 78797354
N-[2-(dimethylamino)pyrimidin-5-yl]-3-[(1-methylpyrazol-4-yl)amino]benzamide
CID 75387829
[3-(hydroxymethyl)-3-propylpyrrolidin-1-yl]-[3-[(1-methylpyrazol-4-yl)amino]phenyl]methanone
CID 126816317
(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
CID 62127387

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate?
The IUPAC name of benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate (CID 71846936) is benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate.
What is the SMILES notation for benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate?
The canonical SMILES for benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate is Cn1cc(Nc2cccc(C(=O)OCc3ccccc3)c2)cn1.
What is the InChIKey of benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate?
The InChIKey is PNQKSUGUOCSTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-21-12-17(11-19-21)20-16-9-5-8-15(10-16)18(22)23-13-14-6-3-2-4-7-14/h2-12,20H,13H2,1H3.
What are the key properties of benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate?
benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate has a molecular weight of 307.35 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(1-methylpyrazol-4-yl)amino]benzoate is sourced from PubChem (CID 71846936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).