5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide

C26H38N6O — CID 155750059

IUPAC5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide
SMILESCC/C=C/C(CNC)=N/C=CNC(C)c1cccc(NC(=O)c2cc(C(C)(C)C)n(C)n2)c1
InChIInChI=1S/C26H38N6O/c1-8-9-12-22(18-27-6)29-15-14-28-19(2)20-11-10-13-21(16-20)30-25(33)23-17-24(26(3,4)5)32(7)31-23/h9-17,19,27-28H,8,18H2,1-7H3,(H,30,33)/b12-9+,15-14?,29-22-
InChIKeyJNIZKWZKNGYAMK-PMGWQZTJSA-N
MW450.63 g/mol
LogP4.72
Rot. Bonds10

About 5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide

5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide (PubChem CID 155750059) has the molecular formula C26H38N6O and a molecular weight of 450.63 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide
PubChem CID155750059
Molecular FormulaC26H38N6O
Molecular Weight450.63 g/mol
Exact Mass450.31
IUPAC Name5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide
SMILESCC/C=C/C(CNC)=N/C=CNC(C)c1cccc(NC(=O)c2cc(C(C)(C)C)n(C)n2)c1
InChIInChI=1S/C26H38N6O/c1-8-9-12-22(18-27-6)29-15-14-28-19(2)20-11-10-13-21(16-20)30-25(33)23-17-24(26(3,4)5)32(7)31-23/h9-17,19,27-28H,8,18H2,1-7H3,(H,30,33)/b12-9+,15-14?,29-22-
InChIKeyJNIZKWZKNGYAMK-PMGWQZTJSA-N
XLogP4.72
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[2-(1-anilinobut-3-en-2-ylideneamino)ethenylamino]ethyl]phenyl]-5-methylpyridine-3-carboxamide
CID 155749853
N-(3-methoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267596
2-[3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]phenoxy]acetic acid
CID 119224878
2-[[3-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]acetic acid
CID 71915540
N-(3-chloro-4-methylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 47001423
3-N,5-N-bis(3-fluorophenyl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097363
N-[3-[1-(ethylamino)ethyl]phenyl]-6-methylpyridine-2-carboxamide
CID 43507835
N-[3-(ethylaminomethyl)phenyl]-1,5-dimethylpyrazole-3-carboxamide
CID 119438262
N-[3-[1-(ethylamino)ethyl]phenyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801384
(E)-N-(3-tert-butylphenyl)pent-2-enamide
CID 142913235
1-methyl-N-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 47001916
N-[3-(1-hydroxyethyl)phenyl]-1-methylimidazole-4-carboxamide
CID 107973113

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide (CID 155750059) is 5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide is CC/C=C/C(CNC)=N/C=CNC(C)c1cccc(NC(=O)c2cc(C(C)(C)C)n(C)n2)c1.
What is the InChIKey of 5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide?
The InChIKey is JNIZKWZKNGYAMK-PMGWQZTJSA-N. The full InChI is InChI=1S/C26H38N6O/c1-8-9-12-22(18-27-6)29-15-14-28-19(2)20-11-10-13-21(16-20)30-25(33)23-17-24(26(3,4)5)32(7)31-23/h9-17,19,27-28H,8,18H2,1-7H3,(H,30,33)/b12-9+,15-14?,29-22-.
What are the key properties of 5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide?
5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-N-[3-[1-[2-[[(E)-1-(methylamino)hex-3-en-2-ylidene]amino]ethenylamino]ethyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 155750059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).