4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid

C15H15N5O2 — CID 6028893

IUPAC4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1cn(CCC#N)nc1/C=N\Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15N5O2/c1-11-10-20(8-2-7-16)19-14(11)9-17-18-13-5-3-12(4-6-13)15(21)22/h3-6,9-10,18H,2,8H2,1H3,(H,21,22)/b17-9-
InChIKeySPZRCRLVYWXTQL-MFOYZWKCSA-N
MW297.32 g/mol
LogP2.25
Rot. Bonds6

About 4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid

4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid (PubChem CID 6028893) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is 4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid
PubChem CID6028893
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Name4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid
SMILESCc1cn(CCC#N)nc1/C=N\Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H15N5O2/c1-11-10-20(8-2-7-16)19-14(11)9-17-18-13-5-3-12(4-6-13)15(21)22/h3-6,9-10,18H,2,8H2,1H3,(H,21,22)/b17-9-
InChIKeySPZRCRLVYWXTQL-MFOYZWKCSA-N
XLogP2.25
TPSA103.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 9069321
4-[(2Z)-2-[(5-cyano-1,2-dimethylpyrrol-3-yl)methylidene]hydrazinyl]benzoic acid
CID 9013325
4-[(E)-[(4-carboxyphenyl)hydrazinylidene]methyl]-2,6-dimethylphenolate
CID 135692398
4-(2-benzylidenehydrazinyl)benzoic acid
CID 66776702
4-[2-[(1-methylpyrrol-2-yl)methylidene]hydrazinyl]benzoic acid
CID 5202199
4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172942409
4-[2-[(2-ethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 2789686
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3681408
4-[(2E)-2-[(3-chloro-5-methylphenyl)methylidene]hydrazinyl]benzoic acid
CID 59021908
N-[[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]methylideneamino]adamantane-1-carboxamide
CID 4682684
4-[2-[[4-(3,4-dimethylphenoxy)phenyl]methylidene]hydrazinyl]benzoic acid
CID 110841207
N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 6899098

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid (CID 6028893) is 4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid is Cc1cn(CCC#N)nc1/C=N\Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is SPZRCRLVYWXTQL-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-11-10-20(8-2-7-16)19-14(11)9-17-18-13-5-3-12(4-6-13)15(21)22/h3-6,9-10,18H,2,8H2,1H3,(H,21,22)/b17-9-.
What are the key properties of 4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid?
4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 297.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-2-[[1-(2-cyanoethyl)-4-methylpyrazol-3-yl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 6028893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).