4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid

C14H14N4O2 — CID 63756783

IUPAC4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
SMILESCc1nn(C)c(NCc2ccc(C(=O)O)cc2)c1C#N
InChIInChI=1S/C14H14N4O2/c1-9-12(7-15)13(18(2)17-9)16-8-10-3-5-11(6-4-10)14(19)20/h3-6,16H,8H2,1-2H3,(H,19,20)
InChIKeyDBSZRLWMYHRPKZ-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.91
Rot. Bonds4

About 4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid

4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid (PubChem CID 63756783) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
PubChem CID63756783
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
SMILESCc1nn(C)c(NCc2ccc(C(=O)O)cc2)c1C#N
InChIInChI=1S/C14H14N4O2/c1-9-12(7-15)13(18(2)17-9)16-8-10-3-5-11(6-4-10)14(19)20/h3-6,16H,8H2,1-2H3,(H,19,20)
InChIKeyDBSZRLWMYHRPKZ-UHFFFAOYSA-N
XLogP1.91
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
CID 63757309
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)methylamino]pyrazole-4-carbonitrile
CID 63758719
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]acetic acid
CID 63758168
3-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]propanoic acid
CID 63756960
4-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]butanoic acid
CID 63756962
2-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107475011
1-[2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498571
1,3-dimethyl-5-[(3-nitrophenyl)methylamino]pyrazole-4-carbonitrile
CID 63757170
5-(furan-2-ylmethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63756975
5-(ethylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63757322
2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-phenylpropanoic acid
CID 63758692
5-(4-hydroxybutylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 106842244

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid (CID 63756783) is 4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid is Cc1nn(C)c(NCc2ccc(C(=O)O)cc2)c1C#N.
What is the InChIKey of 4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid?
The InChIKey is DBSZRLWMYHRPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-9-12(7-15)13(18(2)17-9)16-8-10-3-5-11(6-4-10)14(19)20/h3-6,16H,8H2,1-2H3,(H,19,20).
What are the key properties of 4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid?
4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 63756783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).