5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide

C19H20N4O2 — CID 135458711

IUPAC5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)n[nH]1
InChIInChI=1S/C19H20N4O2/c1-19(2,3)17-10-15(21-22-17)18(25)23-20-11-14-13-7-5-4-6-12(13)8-9-16(14)24/h4-11,24H,1-3H3,(H,21,22)(H,23,25)/b20-11+
InChIKeyIOIZPIMDGDVPSU-RGVLZGJSSA-N
MW336.39 g/mol
LogP3.33
Rot. Bonds3

About 5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 135458711) has the molecular formula C19H20N4O2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID135458711
Molecular FormulaC19H20N4O2
Molecular Weight336.39 g/mol
Exact Mass336.16
IUPAC Name5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)n[nH]1
InChIInChI=1S/C19H20N4O2/c1-19(2,3)17-10-15(21-22-17)18(25)23-20-11-14-13-7-5-4-6-12(13)8-9-16(14)24/h4-11,24H,1-3H3,(H,21,22)(H,23,25)/b20-11+
InChIKeyIOIZPIMDGDVPSU-RGVLZGJSSA-N
XLogP3.33
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 135458711) is 5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)n[nH]1.
What is the InChIKey of 5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is IOIZPIMDGDVPSU-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-19(2,3)17-10-15(21-22-17)18(25)23-20-11-14-13-7-5-4-6-12(13)8-9-16(14)24/h4-11,24H,1-3H3,(H,21,22)(H,23,25)/b20-11+.
What are the key properties of 5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 3.33, 3 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)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135458711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).