methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate

C14H17N5O3 — CID 118075079

IUPACmethyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate
SMILESC/C=C\C=C(CN1CC(=O)N(c2cn[nH]c2)C1=O)/N=C/OC
InChIInChI=1S/C14H17N5O3/c1-3-4-5-11(15-10-22-2)8-18-9-13(20)19(14(18)21)12-6-16-17-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,17)/b4-3-,11-5-,15-10+
InChIKeyKAPKZYJTNAKDLS-VETITSOBSA-N
MW303.32 g/mol
LogP1.31
Rot. Bonds6

About methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate

methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate (PubChem CID 118075079) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate.

Molecular Properties

Compound Namemethyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate
PubChem CID118075079
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Namemethyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate
SMILESC/C=C\C=C(CN1CC(=O)N(c2cn[nH]c2)C1=O)/N=C/OC
InChIInChI=1S/C14H17N5O3/c1-3-4-5-11(15-10-22-2)8-18-9-13(20)19(14(18)21)12-6-16-17-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,17)/b4-3-,11-5-,15-10+
InChIKeyKAPKZYJTNAKDLS-VETITSOBSA-N
XLogP1.31
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate with MolForge

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Related Compounds

1-(1H-pyrazol-4-yl)imidazolidine-2,4-dione
CID 67385083
3-(1H-pyrazol-4-yl)imidazolidine-2,4-dione
CID 67385085
1,5,5-trimethyl-3-(1H-pyrazol-4-yl)imidazolidine-2,4-dione
CID 123337139
1,1-dimethyl-3-(2-oxoethyl)-3-(1H-pyrazol-4-yl)urea;ethane
CID 176672491
3-methyl-1-(1H-pyrazol-4-yl)imidazolidine-2,4-dione
CID 176672533
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-(1H-pyrazol-4-yl)acetamide
CID 38016635
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-(1H-pyrazol-4-yl)acetamide
CID 43430670
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(1H-pyrazol-4-yl)propanamide
CID 43430671
2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(1H-pyrazol-4-yl)acetamide
CID 43430681
1-(1H-pyrazol-4-yl)imidazolidine-2,4,5-trione
CID 43540305
2-(2,5-dioxoimidazolidin-1-yl)-N-(1H-pyrazol-4-yl)acetamide
CID 43540427
4-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-(1H-pyrazol-4-yl)butanamide
CID 43540430

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate?
The IUPAC name of methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate (CID 118075079) is methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate.
What is the SMILES notation for methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate?
The canonical SMILES for methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate is C/C=C\C=C(CN1CC(=O)N(c2cn[nH]c2)C1=O)/N=C/OC.
What is the InChIKey of methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate?
The InChIKey is KAPKZYJTNAKDLS-VETITSOBSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-3-4-5-11(15-10-22-2)8-18-9-13(20)19(14(18)21)12-6-16-17-7-12/h3-7,10H,8-9H2,1-2H3,(H,16,17)/b4-3-,11-5-,15-10+.
What are the key properties of methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate?
methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate has a molecular weight of 303.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2Z,4Z)-1-[2,4-dioxo-3-(1H-pyrazol-4-yl)imidazolidin-1-yl]hexa-2,4-dien-2-yl]methanimidate is sourced from PubChem (CID 118075079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).