5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide

C23H44ClN7O — CID 140674781

IUPAC5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide
SMILESCN1NC(C(C)(C)C)CC1C(=O)N/C(=N/C1CC(C2CCC(Cl)CC2)NN1)NC(C)(C)C
InChIInChI=1S/C23H44ClN7O/c1-22(2,3)18-13-17(31(7)30-18)20(32)26-21(27-23(4,5)6)25-19-12-16(28-29-19)14-8-10-15(24)11-9-14/h14-19,28-30H,8-13H2,1-7H3,(H2,25,26,27,32)
InChIKeyBUFYMVOKIZMERD-UHFFFAOYSA-N
MW470.11 g/mol
LogP2.46
Rot. Bonds3

About 5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide

5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide (PubChem CID 140674781) has the molecular formula C23H44ClN7O and a molecular weight of 470.11 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide
PubChem CID140674781
Molecular FormulaC23H44ClN7O
Molecular Weight470.11 g/mol
Exact Mass469.33
IUPAC Name5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide
SMILESCN1NC(C(C)(C)C)CC1C(=O)N/C(=N/C1CC(C2CCC(Cl)CC2)NN1)NC(C)(C)C
InChIInChI=1S/C23H44ClN7O/c1-22(2,3)18-13-17(31(7)30-18)20(32)26-21(27-23(4,5)6)25-19-12-16(28-29-19)14-8-10-15(24)11-9-14/h14-19,28-30H,8-13H2,1-7H3,(H2,25,26,27,32)
InChIKeyBUFYMVOKIZMERD-UHFFFAOYSA-N
XLogP2.46
TPSA92.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.11
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-2-methylpyrazolidine-3-carboxamide
CID 140674733
N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674659
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-hydroxycyclohexane-1-carboxamide
CID 140623251
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-methylsulfonylcyclohexane-1-carboxamide
CID 140623194
N-[(E)-N-tert-butyl-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-fluoro-4-methoxycyclohexane-1-carboxamide
CID 140623336
N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140947598
N-[(E)-N-tert-butyl-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-3-cyanocyclohexane-1-carboxamide
CID 140623160
N-[(E)-N-tert-butyl-N'-[5-(3-chloro-5-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674744
N-[(Z)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-cyclopentylcarbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674697
4-chloro-N-[(Z)-N-[(2S)-1-ethoxypropan-2-yl]-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140623270
3-cyano-N-[(E)-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]cyclohexane-1-carboxamide
CID 140623055
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623193

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide (CID 140674781) is 5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide is CN1NC(C(C)(C)C)CC1C(=O)N/C(=N/C1CC(C2CCC(Cl)CC2)NN1)NC(C)(C)C.
What is the InChIKey of 5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide?
The InChIKey is BUFYMVOKIZMERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44ClN7O/c1-22(2,3)18-13-17(31(7)30-18)20(32)26-21(27-23(4,5)6)25-19-12-16(28-29-19)14-8-10-15(24)11-9-14/h14-19,28-30H,8-13H2,1-7H3,(H2,25,26,27,32).
What are the key properties of 5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide?
5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide has a molecular weight of 470.11 g/mol, XLogP of 2.46, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-N-tert-butyl-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-2-methylpyrazolidine-3-carboxamide is sourced from PubChem (CID 140674781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).