4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide

C22H30N4O — CID 135533860

IUPAC4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide
SMILESCc1ccc(-c2[nH]ncc2/C=N\NC(=O)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H30N4O/c1-15-5-7-16(8-6-15)20-18(13-23-25-20)14-24-26-21(27)17-9-11-19(12-10-17)22(2,3)4/h5-8,13-14,17,19H,9-12H2,1-4H3,(H,23,25)(H,26,27)/b24-14-
InChIKeyLQTXHOLTJUZOGG-OYKKKHCWSA-N
MW366.51 g/mol
LogP4.69
Rot. Bonds4

About 4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide

4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide (PubChem CID 135533860) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide
PubChem CID135533860
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide
SMILESCc1ccc(-c2[nH]ncc2/C=N\NC(=O)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H30N4O/c1-15-5-7-16(8-6-15)20-18(13-23-25-20)14-24-26-21(27)17-9-11-19(12-10-17)22(2,3)4/h5-8,13-14,17,19H,9-12H2,1-4H3,(H,23,25)(H,26,27)/b24-14-
InChIKeyLQTXHOLTJUZOGG-OYKKKHCWSA-N
XLogP4.69
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide (CID 135533860) is 4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide is Cc1ccc(-c2[nH]ncc2/C=N\NC(=O)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide?
The InChIKey is LQTXHOLTJUZOGG-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H30N4O/c1-15-5-7-16(8-6-15)20-18(13-23-25-20)14-24-26-21(27)17-9-11-19(12-10-17)22(2,3)4/h5-8,13-14,17,19H,9-12H2,1-4H3,(H,23,25)(H,26,27)/b24-14-.
What are the key properties of 4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide?
4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide has a molecular weight of 366.51 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(Z)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 135533860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).