5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide

C22H23ClN4O2 — CID 135578679

IUPAC5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc(Cc3ccccc3Cl)ccc2O)n[nH]1
InChIInChI=1S/C22H23ClN4O2/c1-22(2,3)20-12-18(25-26-20)21(29)27-24-13-16-11-14(8-9-19(16)28)10-15-6-4-5-7-17(15)23/h4-9,11-13,28H,10H2,1-3H3,(H,25,26)(H,27,29)/b24-13+
InChIKeyKTBMPUYCDYDLGO-ZMOGYAJESA-N
MW410.91 g/mol
LogP4.42
Rot. Bonds5

About 5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135578679) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135578679
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2cc(Cc3ccccc3Cl)ccc2O)n[nH]1
InChIInChI=1S/C22H23ClN4O2/c1-22(2,3)20-12-18(25-26-20)21(29)27-24-13-16-11-14(8-9-19(16)28)10-15-6-4-5-7-17(15)23/h4-9,11-13,28H,10H2,1-3H3,(H,25,26)(H,27,29)/b24-13+
InChIKeyKTBMPUYCDYDLGO-ZMOGYAJESA-N
XLogP4.42
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-tert-butyl-N-[(2-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760685
5-tert-butyl-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135909108
N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 136911367
N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 135578751
2,4-dichloro-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide
CID 136783676
N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-6-methylpyridine-3-carboxamide
CID 1351876
5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6863416
N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-phenylacetamide
CID 136690362
2-bromo-N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]benzamide
CID 135926012
N-[(Z)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]thiophene-2-carboxamide
CID 136715577
N-[[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methylfuran-3-carboxamide
CID 3692775
5-tert-butyl-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 135842393

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide (CID 135578679) is 5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2cc(Cc3ccccc3Cl)ccc2O)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is KTBMPUYCDYDLGO-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-22(2,3)20-12-18(25-26-20)21(29)27-24-13-16-11-14(8-9-19(16)28)10-15-6-4-5-7-17(15)23/h4-9,11-13,28H,10H2,1-3H3,(H,25,26)(H,27,29)/b24-13+.
What are the key properties of 5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 410.91 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-[5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135578679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).