4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid

C12H17N5O2 — CID 135294661

IUPAC4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESC=N/C(N)=N\c1cnn(C2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C12H17N5O2/c1-14-12(13)16-9-6-15-17(7-9)10-4-2-8(3-5-10)11(18)19/h6-8,10H,1-5H2,(H2,13,16)(H,18,19)
InChIKeyGCAJPEVQCXNNNO-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.35
Rot. Bonds3

About 4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 135294661) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID135294661
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESC=N/C(N)=N\c1cnn(C2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C12H17N5O2/c1-14-12(13)16-9-6-15-17(7-9)10-4-2-8(3-5-10)11(18)19/h6-8,10H,1-5H2,(H2,13,16)(H,18,19)
InChIKeyGCAJPEVQCXNNNO-UHFFFAOYSA-N
XLogP1.35
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 135294661) is 4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid is C=N/C(N)=N\c1cnn(C2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is GCAJPEVQCXNNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-14-12(13)16-9-6-15-17(7-9)10-4-2-8(3-5-10)11(18)19/h6-8,10H,1-5H2,(H2,13,16)(H,18,19).
What are the key properties of 4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[amino-(methylideneamino)methylidene]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135294661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).