6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one

C18H16N8O3 — CID 57498063

IUPAC6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Nc3ccc([N+](=O)[O-])c(Nc4cc(C5CC5)[nH]n4)n3)ccc12
InChIInChI=1S/C18H16N8O3/c27-18-11-4-3-10(7-13(11)23-25-18)19-15-6-5-14(26(28)29)17(20-15)21-16-8-12(22-24-16)9-1-2-9/h3-9H,1-2H2,(H2,23,25,27)(H3,19,20,21,22,24)
InChIKeyLLRMHGFNZZHMAF-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.25
Rot. Bonds6

About 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one

6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one (PubChem CID 57498063) has the molecular formula C18H16N8O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one
PubChem CID57498063
Molecular FormulaC18H16N8O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Name6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Nc3ccc([N+](=O)[O-])c(Nc4cc(C5CC5)[nH]n4)n3)ccc12
InChIInChI=1S/C18H16N8O3/c27-18-11-4-3-10(7-13(11)23-25-18)19-15-6-5-14(26(28)29)17(20-15)21-16-8-12(22-24-16)9-1-2-9/h3-9H,1-2H2,(H2,23,25,27)(H3,19,20,21,22,24)
InChIKeyLLRMHGFNZZHMAF-UHFFFAOYSA-N
XLogP3.25
TPSA157.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one (CID 57498063) is 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(Nc3ccc([N+](=O)[O-])c(Nc4cc(C5CC5)[nH]n4)n3)ccc12.
What is the InChIKey of 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one?
The InChIKey is LLRMHGFNZZHMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O3/c27-18-11-4-3-10(7-13(11)23-25-18)19-15-6-5-14(26(28)29)17(20-15)21-16-8-12(22-24-16)9-1-2-9/h3-9H,1-2H2,(H2,23,25,27)(H3,19,20,21,22,24).
What are the key properties of 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one?
6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one has a molecular weight of 392.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitro-2-pyridinyl]amino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 57498063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).