5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C18H24N4O4 — CID 1351155

IUPAC5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc(C(C)(C)C)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C18H24N4O4/c1-18(2,3)15-9-12(20-21-15)17(23)22-19-10-11-7-13(24-4)16(26-6)14(8-11)25-5/h7-10H,1-6H3,(H,20,21)(H,22,23)
InChIKeyPTDHAZJLWKFBBE-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.50
Rot. Bonds6

About 5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 1351155) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is 5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID1351155
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc(C(C)(C)C)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C18H24N4O4/c1-18(2,3)15-9-12(20-21-15)17(23)22-19-10-11-7-13(24-4)16(26-6)14(8-11)25-5/h7-10H,1-6H3,(H,20,21)(H,22,23)
InChIKeyPTDHAZJLWKFBBE-UHFFFAOYSA-N
XLogP2.50
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 3461065
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135514234
5-tert-butyl-N-[(Z)-(4-tert-butylphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5405278
5-propan-2-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 761807
6-oxo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyridazine-3-carboxamide
CID 869840
5-tert-butyl-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6890780
5-tert-butyl-N-[(2,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 775843
5-tert-butyl-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5412739
5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 2042115
5-(5-methylthiophen-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445595
5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135952608
N-[(3,4,5-trimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 847629

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 1351155) is 5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is COc1cc(C=NNC(=O)c2cc(C(C)(C)C)[nH]n2)cc(OC)c1OC.
What is the InChIKey of 5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is PTDHAZJLWKFBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-18(2,3)15-9-12(20-21-15)17(23)22-19-10-11-7-13(24-4)16(26-6)14(8-11)25-5/h7-10H,1-6H3,(H,20,21)(H,22,23).
What are the key properties of 5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 360.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 1351155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).