N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide

C16H14N4O3 — CID 3730874

IUPACN-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCC(=NNC(=O)c1ccn(C)n1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H14N4O3/c1-9(17-18-16(23)12-7-8-20(2)19-12)13-14(21)10-5-3-4-6-11(10)15(13)22/h3-8,13H,1-2H3,(H,18,23)
InChIKeySWASUISMUNWYCO-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.22
Rot. Bonds3

About N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide

N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 3730874) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID3730874
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC NameN-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCC(=NNC(=O)c1ccn(C)n1)C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H14N4O3/c1-9(17-18-16(23)12-7-8-20(2)19-12)13-14(21)10-5-3-4-6-11(10)15(13)22/h3-8,13H,1-2H3,(H,18,23)
InChIKeySWASUISMUNWYCO-UHFFFAOYSA-N
XLogP1.22
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide (CID 3730874) is N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide is CC(=NNC(=O)c1ccn(C)n1)C1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is SWASUISMUNWYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-9(17-18-16(23)12-7-8-20(2)19-12)13-14(21)10-5-3-4-6-11(10)15(13)22/h3-8,13H,1-2H3,(H,18,23).
What are the key properties of N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide?
N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 310.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dioxoinden-2-yl)ethylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 3730874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).