potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate

C18H21KN6O4 — CID 59171455

IUPACpotassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate
SMILESCCC1=NN(C(N)=O)C(=O)C1=CC=C(C)C=Cc1c(CC)nn(C(N)=O)c1[O-].[K+]
InChIInChI=1S/C18H22N6O4.K/c1-4-13-11(15(25)23(21-13)17(19)27)8-6-10(3)7-9-12-14(5-2)22-24(16(12)26)18(20)28;/h6-9,25H,4-5H2,1-3H3,(H2,19,27)(H2,20,28);/q;+1/p-1
InChIKeyPNMXWPWFRLNOBC-UHFFFAOYSA-M
MW424.50 g/mol
LogP-1.98
Rot. Bonds5

About potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate

potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate (PubChem CID 59171455) has the molecular formula C18H21KN6O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate.

Molecular Properties

Compound Namepotassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate
PubChem CID59171455
Molecular FormulaC18H21KN6O4
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Namepotassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate
SMILESCCC1=NN(C(N)=O)C(=O)C1=CC=C(C)C=Cc1c(CC)nn(C(N)=O)c1[O-].[K+]
InChIInChI=1S/C18H22N6O4.K/c1-4-13-11(15(25)23(21-13)17(19)27)8-6-10(3)7-9-12-14(5-2)22-24(16(12)26)18(20)28;/h6-9,25H,4-5H2,1-3H3,(H2,19,27)(H2,20,28);/q;+1/p-1
InChIKeyPNMXWPWFRLNOBC-UHFFFAOYSA-M
XLogP-1.98
TPSA159.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 5-1.98
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate?
The IUPAC name of potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate (CID 59171455) is potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate.
What is the SMILES notation for potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate?
The canonical SMILES for potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate is CCC1=NN(C(N)=O)C(=O)C1=CC=C(C)C=Cc1c(CC)nn(C(N)=O)c1[O-].[K+].
What is the InChIKey of potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate?
The InChIKey is PNMXWPWFRLNOBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N6O4.K/c1-4-13-11(15(25)23(21-13)17(19)27)8-6-10(3)7-9-12-14(5-2)22-24(16(12)26)18(20)28;/h6-9,25H,4-5H2,1-3H3,(H2,19,27)(H2,20,28);/q;+1/p-1.
What are the key properties of potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate?
potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate has a molecular weight of 424.50 g/mol, XLogP of -1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1-carbamoyl-4-[5-(1-carbamoyl-3-ethyl-5-oxopyrazol-4-ylidene)-3-methylpenta-1,3-dienyl]-3-ethylpyrazol-5-olate is sourced from PubChem (CID 59171455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).