(2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide

C13H18N4O2 — CID 75370625

IUPAC(2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCCCC(=O)Nc1cn[nH]c1
InChIInChI=1S/C13H18N4O2/c1-2-3-4-6-12(18)14-8-5-7-13(19)17-11-9-15-16-10-11/h2-4,6,9-10H,5,7-8H2,1H3,(H,14,18)(H,15,16)(H,17,19)/b3-2+,6-4+
InChIKeyBKJZPGMKKAFAJJ-WJPDYIDTSA-N
MW262.31 g/mol
LogP1.38
Rot. Bonds7

About (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide

(2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide (PubChem CID 75370625) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide
PubChem CID75370625
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)NCCCC(=O)Nc1cn[nH]c1
InChIInChI=1S/C13H18N4O2/c1-2-3-4-6-12(18)14-8-5-7-13(19)17-11-9-15-16-10-11/h2-4,6,9-10H,5,7-8H2,1H3,(H,14,18)(H,15,16)(H,17,19)/b3-2+,6-4+
InChIKeyBKJZPGMKKAFAJJ-WJPDYIDTSA-N
XLogP1.38
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide with MolForge

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Related Compounds

N-(1H-pyrazol-4-yl)hex-5-ynamide
CID 130658950
5-bromo-N-(1H-pyrazol-4-yl)pentanamide
CID 107908291
3-oxo-N-(1H-pyrazol-4-yl)butanamide
CID 43540271
5,5-dimethyl-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]hexanamide
CID 56825627
2-hydroxy-N-(1H-pyrazol-4-yl)acetamide
CID 83815139
(2E,4E)-N-(3-methoxypropyl)hexa-2,4-dienamide
CID 110839216
6-(1H-pyrazol-4-ylcarbamoylamino)hexanoic acid
CID 61209750
4-imidazol-1-yl-N-(1H-pyrazol-4-yl)butanamide
CID 166195192
N-(1H-pyrazol-4-ylmethyl)but-2-enamide
CID 76864423
N-(1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 43540442
3-(3-chloro-4-methylphenyl)-N-(1H-pyrazol-4-yl)propanamide
CID 43429706
1H-pyrazol-4-ylcarbamic acid
CID 66846919

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide (CID 75370625) is (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide is C/C=C/C=C/C(=O)NCCCC(=O)Nc1cn[nH]c1.
What is the InChIKey of (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide?
The InChIKey is BKJZPGMKKAFAJJ-WJPDYIDTSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-2-3-4-6-12(18)14-8-5-7-13(19)17-11-9-15-16-10-11/h2-4,6,9-10H,5,7-8H2,1H3,(H,14,18)(H,15,16)(H,17,19)/b3-2+,6-4+.
What are the key properties of (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide?
(2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide has a molecular weight of 262.31 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[4-oxo-4-(1H-pyrazol-4-ylamino)butyl]hexa-2,4-dienamide is sourced from PubChem (CID 75370625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).