N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide

C17H21N5O3 — CID 6888069

IUPACN'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)N/N=C/c2cn(C)nc2C)cc1
InChIInChI=1S/C17H21N5O3/c1-12-13(11-22(2)21-12)10-18-20-17(24)9-8-16(23)19-14-4-6-15(25-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,20,24)/b18-10+
InChIKeyJIRUROCSNCALBY-VCHYOVAHSA-N
MW343.39 g/mol
LogP1.61
Rot. Bonds7

About N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide

N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide (PubChem CID 6888069) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
PubChem CID6888069
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC NameN'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
SMILESCOc1ccc(NC(=O)CCC(=O)N/N=C/c2cn(C)nc2C)cc1
InChIInChI=1S/C17H21N5O3/c1-12-13(11-22(2)21-12)10-18-20-17(24)9-8-16(23)19-14-4-6-15(25-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,20,24)/b18-10+
InChIKeyJIRUROCSNCALBY-VCHYOVAHSA-N
XLogP1.61
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.61
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

N-(4-methoxyphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CID 4916214
N-(4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850331
3-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]propanamide
CID 6882781
1-[3-(4-methoxyanilino)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 24791174
N-hydroxy-5-[1-[(3-methoxyphenyl)methyl]pyrazol-3-yl]pentanamide
CID 72195594
N-(4-methoxyphenyl)-4-oxo-4-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]butanamide
CID 6889842
1-(2-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 1235420
4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-ethoxyphenyl)-4-oxobutanamide
CID 2139744
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)propanamide
CID 3245018
1-(tert-butyl)-4-[({[(4-methoxyanilino)carbonyl]oxy}imino)methyl]-3,5-dimethyl-1H-pyrazole
CID 9583471
2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 15943482
N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]pent-4-enamide
CID 23723549

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The IUPAC name of N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide (CID 6888069) is N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide is COc1ccc(NC(=O)CCC(=O)N/N=C/c2cn(C)nc2C)cc1.
What is the InChIKey of N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The InChIKey is JIRUROCSNCALBY-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12-13(11-22(2)21-12)10-18-20-17(24)9-8-16(23)19-14-4-6-15(25-3)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,19,23)(H,20,24)/b18-10+.
What are the key properties of N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide has a molecular weight of 343.39 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-N-(4-methoxyphenyl)butanediamide is sourced from PubChem (CID 6888069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).