4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate

C14H17N3O2 — CID 42576885

IUPAC4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate
SMILESCc1c(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cnn1C
InChIInChI=1S/C14H17N3O2/c1-10-13(9-16-17(10)2)8-15-7-11-3-5-12(6-4-11)14(18)19/h3-6,9,15H,7-8H2,1-2H3,(H,18,19)
InChIKeyYMEGHAISHOKRGT-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.64
Rot. Bonds5

About 4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate

4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate (PubChem CID 42576885) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate
PubChem CID42576885
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate
SMILESCc1c(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cnn1C
InChIInChI=1S/C14H17N3O2/c1-10-13(9-16-17(10)2)8-15-7-11-3-5-12(6-4-11)14(18)19/h3-6,9,15H,7-8H2,1-2H3,(H,18,19)
InChIKeyYMEGHAISHOKRGT-UHFFFAOYSA-N
XLogP-0.64
TPSA74.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595
1-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 113259835
6-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 103861052
4-[(1,5-dimethylpyrazol-4-yl)methylsulfamoyl]benzenecarbothioamide
CID 106035645
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 75434360
4-[[(3-ethoxy-4-methoxyphenyl)methylazaniumyl]methyl]benzoate
CID 7311658
4-[[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylazaniumyl]methyl]benzoate
CID 27110005
2-[carboxymethyl-[(1,5-dimethylpyrazol-4-yl)methyl]amino]acetic acid
CID 79596439
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 106041082
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-4-phenylbenzamide
CID 19456480
4-[(2,4-dichlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]benzamide
CID 19571726
1-[4-(aminomethyl)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
CID 106049514

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate?
The IUPAC name of 4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate (CID 42576885) is 4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate.
What is the SMILES notation for 4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate?
The canonical SMILES for 4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate is Cc1c(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cnn1C.
What is the InChIKey of 4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate?
The InChIKey is YMEGHAISHOKRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-13(9-16-17(10)2)8-15-7-11-3-5-12(6-4-11)14(18)19/h3-6,9,15H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate?
4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate has a molecular weight of 259.31 g/mol, XLogP of -0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,5-dimethylpyrazol-4-yl)methylazaniumyl]methyl]benzoate is sourced from PubChem (CID 42576885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).