[2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate

C15H18N6O4 — CID 135682092

IUPAC[2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate
SMILESC/N=C/Oc1[nH]n(C)c(=O)c1/C=C/C=C1\C(=O)N(C)N=C1C(=O)NC
InChIInChI=1S/C15H18N6O4/c1-16-8-25-13-10(15(24)21(4)19-13)7-5-6-9-11(12(22)17-2)18-20(3)14(9)23/h5-8,19H,1-4H3,(H,17,22)/b7-5+,9-6-,16-8+
InChIKeyXMZFYADHZPBUOJ-FKJYDJEUSA-N
MW346.35 g/mol
LogP-0.74
Rot. Bonds5

About [2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate

[2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate (PubChem CID 135682092) has the molecular formula C15H18N6O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is [2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate.

Molecular Properties

Compound Name[2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate
PubChem CID135682092
Molecular FormulaC15H18N6O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name[2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate
SMILESC/N=C/Oc1[nH]n(C)c(=O)c1/C=C/C=C1\C(=O)N(C)N=C1C(=O)NC
InChIInChI=1S/C15H18N6O4/c1-16-8-25-13-10(15(24)21(4)19-13)7-5-6-9-11(12(22)17-2)18-20(3)14(9)23/h5-8,19H,1-4H3,(H,17,22)/b7-5+,9-6-,16-8+
InChIKeyXMZFYADHZPBUOJ-FKJYDJEUSA-N
XLogP-0.74
TPSA121.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-N,1-dimethyl-4-[(E)-3-[2-methyl-5-(methylcarbamoyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazole-3-carboxamide
CID 15963402
N,1-dimethyl-4-[(E)-3-[2-methyl-5-(methylcarbamoyl)-3-oxo-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazole-3-carboxamide
CID 91869602
[2-methyl-4-[(3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate
CID 136089042
[2-methyl-4-[3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate
CID 136502956

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate?
The IUPAC name of [2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate (CID 135682092) is [2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate.
What is the SMILES notation for [2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate?
The canonical SMILES for [2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate is C/N=C/Oc1[nH]n(C)c(=O)c1/C=C/C=C1\C(=O)N(C)N=C1C(=O)NC.
What is the InChIKey of [2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate?
The InChIKey is XMZFYADHZPBUOJ-FKJYDJEUSA-N. The full InChI is InChI=1S/C15H18N6O4/c1-16-8-25-13-10(15(24)21(4)19-13)7-5-6-9-11(12(22)17-2)18-20(3)14(9)23/h5-8,19H,1-4H3,(H,17,22)/b7-5+,9-6-,16-8+.
What are the key properties of [2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate?
[2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate has a molecular weight of 346.35 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(E,3Z)-3-[1-methyl-3-(methylcarbamoyl)-5-oxopyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-5-yl] N-methylmethanimidate is sourced from PubChem (CID 135682092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).