[5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate

C20H20ClFN6O7 — CID 155103123

IUPAC[5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(Cl)nc2c(C(=O)NC(C)COCc3cc([N+](=O)[O-])c(OC)cc3F)cnn12
InChIInChI=1S/C20H20ClFN6O7/c1-10(8-34-9-11-4-14(28(31)32)15(33-3)5-13(11)22)25-19(29)12-7-24-27-17(35-20(30)23-2)6-16(21)26-18(12)27/h4-7,10H,8-9H2,1-3H3,(H,23,30)(H,25,29)
InChIKeyZTERELKPFSUZNB-UHFFFAOYSA-N
MW510.87 g/mol
LogP2.49
Rot. Bonds9

About [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate

[5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate (PubChem CID 155103123) has the molecular formula C20H20ClFN6O7 and a molecular weight of 510.87 g/mol. Its IUPAC name is [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate
PubChem CID155103123
Molecular FormulaC20H20ClFN6O7
Molecular Weight510.87 g/mol
Exact Mass510.11
IUPAC Name[5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(Cl)nc2c(C(=O)NC(C)COCc3cc([N+](=O)[O-])c(OC)cc3F)cnn12
InChIInChI=1S/C20H20ClFN6O7/c1-10(8-34-9-11-4-14(28(31)32)15(33-3)5-13(11)22)25-19(29)12-7-24-27-17(35-20(30)23-2)6-16(21)26-18(12)27/h4-7,10H,8-9H2,1-3H3,(H,23,30)(H,25,29)
InChIKeyZTERELKPFSUZNB-UHFFFAOYSA-N
XLogP2.49
TPSA159.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.87
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate 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 [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate?
The IUPAC name of [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate (CID 155103123) is [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate.
What is the SMILES notation for [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate?
The canonical SMILES for [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate is CNC(=O)Oc1cc(Cl)nc2c(C(=O)NC(C)COCc3cc([N+](=O)[O-])c(OC)cc3F)cnn12.
What is the InChIKey of [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate?
The InChIKey is ZTERELKPFSUZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O7/c1-10(8-34-9-11-4-14(28(31)32)15(33-3)5-13(11)22)25-19(29)12-7-24-27-17(35-20(30)23-2)6-16(21)26-18(12)27/h4-7,10H,8-9H2,1-3H3,(H,23,30)(H,25,29).
What are the key properties of [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate?
[5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate has a molecular weight of 510.87 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-[1-[(2-fluoro-4-methoxy-5-nitrophenyl)methoxy]propan-2-ylcarbamoyl]pyrazolo[1,5-a]pyrimidin-7-yl] N-methylcarbamate is sourced from PubChem (CID 155103123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).