1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

C22H19ClFN5O4 — CID 134379589

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H19ClFN5O4/c1-22(2,31)21-25-9-13(10-26-21)15-8-19-16(7-18(15)24)20(30)27(3)28(19)11-12-6-14(29(32)33)4-5-17(12)23/h4-10,31H,11H2,1-3H3
InChIKeyIAQJTUWIHSBMMV-UHFFFAOYSA-N
MW471.88 g/mol
LogP3.77
Rot. Bonds5

About 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one

1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 134379589) has the molecular formula C22H19ClFN5O4 and a molecular weight of 471.88 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID134379589
Molecular FormulaC22H19ClFN5O4
Molecular Weight471.88 g/mol
Exact Mass471.11
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H19ClFN5O4/c1-22(2,31)21-25-9-13(10-26-21)15-8-19-16(7-18(15)24)20(30)27(3)28(19)11-12-6-14(29(32)33)4-5-17(12)23/h4-10,31H,11H2,1-3H3
InChIKeyIAQJTUWIHSBMMV-UHFFFAOYSA-N
XLogP3.77
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 53.77
H-Bond Donors ≤ 51
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'}

Analyze 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one (CID 134379589) is 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is Cn1c(=O)c2cc(F)c(-c3cnc(C(C)(C)O)nc3)cc2n1Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is IAQJTUWIHSBMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O4/c1-22(2,31)21-25-9-13(10-26-21)15-8-19-16(7-18(15)24)20(30)27(3)28(19)11-12-6-14(29(32)33)4-5-17(12)23/h4-10,31H,11H2,1-3H3.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one?
1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 471.88 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 134379589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).