6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one

C17H15N9O3 — CID 58935920

IUPAC6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Nc3ncnc(Nc4cc(C5CC5)[nH]n4)c3[N+](=O)[O-])ccc12
InChIInChI=1S/C17H15N9O3/c27-17-10-4-3-9(5-12(10)23-25-17)20-15-14(26(28)29)16(19-7-18-15)21-13-6-11(22-24-13)8-1-2-8/h3-8H,1-2H2,(H2,23,25,27)(H3,18,19,20,21,22,24)
InChIKeyWYHZGCPIJHHWNM-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.64
Rot. Bonds6

About 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one

6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one (PubChem CID 58935920) has the molecular formula C17H15N9O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one
PubChem CID58935920
Molecular FormulaC17H15N9O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one
SMILESO=c1[nH][nH]c2cc(Nc3ncnc(Nc4cc(C5CC5)[nH]n4)c3[N+](=O)[O-])ccc12
InChIInChI=1S/C17H15N9O3/c27-17-10-4-3-9(5-12(10)23-25-17)20-15-14(26(28)29)16(19-7-18-15)21-13-6-11(22-24-13)8-1-2-8/h3-8H,1-2H2,(H2,23,25,27)(H3,18,19,20,21,22,24)
InChIKeyWYHZGCPIJHHWNM-UHFFFAOYSA-N
XLogP2.64
TPSA170.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one (CID 58935920) is 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one is O=c1[nH][nH]c2cc(Nc3ncnc(Nc4cc(C5CC5)[nH]n4)c3[N+](=O)[O-])ccc12.
What is the InChIKey of 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one?
The InChIKey is WYHZGCPIJHHWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N9O3/c27-17-10-4-3-9(5-12(10)23-25-17)20-15-14(26(28)29)16(19-7-18-15)21-13-6-11(22-24-13)8-1-2-8/h3-8H,1-2H2,(H2,23,25,27)(H3,18,19,20,21,22,24).
What are the key properties of 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one?
6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one has a molecular weight of 393.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).