4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid

C12H19N5O2 — CID 135294532

IUPAC4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESC/N=C(\N)Nc1cnn(C2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C12H19N5O2/c1-14-12(13)16-9-6-15-17(7-9)10-4-2-8(3-5-10)11(18)19/h6-8,10H,2-5H2,1H3,(H,18,19)(H3,13,14,16)
InChIKeyPZZNURDLKNGDDB-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.06
Rot. Bonds3

About 4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid

4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 135294532) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID135294532
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid
SMILESC/N=C(\N)Nc1cnn(C2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C12H19N5O2/c1-14-12(13)16-9-6-15-17(7-9)10-4-2-8(3-5-10)11(18)19/h6-8,10H,2-5H2,1H3,(H,18,19)(H3,13,14,16)
InChIKeyPZZNURDLKNGDDB-UHFFFAOYSA-N
XLogP1.06
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.06
H-Bond Donors ≤ 53
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-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid (CID 135294532) is 4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid is C/N=C(\N)Nc1cnn(C2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is PZZNURDLKNGDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-14-12(13)16-9-6-15-17(7-9)10-4-2-8(3-5-10)11(18)19/h6-8,10H,2-5H2,1H3,(H,18,19)(H3,13,14,16).
What are the key properties of 4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid?
4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 265.32 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(N'-methylcarbamimidoyl)amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 135294532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).