(NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine

C19H18N4O — CID 44586991

IUPAC(NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIInChI=1S/C19H18N4O/c1-2-23-12-17(19(21-23)13-7-9-20-10-8-13)15-3-5-16-14(11-15)4-6-18(16)22-24/h3,5,7-12,24H,2,4,6H2,1H3/b22-18+
InChIKeyNKZJAMWPVQZVFM-RELWKKBWSA-N
MW318.38 g/mol
LogP3.76
Rot. Bonds3

About (NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine

(NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 44586991) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is (NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID44586991
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name(NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIInChI=1S/C19H18N4O/c1-2-23-12-17(19(21-23)13-7-9-20-10-8-13)15-3-5-16-14(11-15)4-6-18(16)22-24/h3,5,7-12,24H,2,4,6H2,1H3/b22-18+
InChIKeyNKZJAMWPVQZVFM-RELWKKBWSA-N
XLogP3.76
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 44586991) is (NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine is CCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1.
What is the InChIKey of (NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is NKZJAMWPVQZVFM-RELWKKBWSA-N. The full InChI is InChI=1S/C19H18N4O/c1-2-23-12-17(19(21-23)13-7-9-20-10-8-13)15-3-5-16-14(11-15)4-6-18(16)22-24/h3,5,7-12,24H,2,4,6H2,1H3/b22-18+.
What are the key properties of (NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine?
(NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 318.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[5-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 44586991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).