N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide

C25H16ClFN6O — CID 154609014

IUPACN-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(-n2cc(-c3ccc(CNC(=O)c4ccc5[nH]ncc5c4)c(F)c3)cn2)cc1Cl
InChIInChI=1S/C25H16ClFN6O/c1-28-24-7-5-20(10-21(24)26)33-14-19(13-31-33)15-2-3-17(22(27)9-15)11-29-25(34)16-4-6-23-18(8-16)12-30-32-23/h2-10,12-14H,11H2,(H,29,34)(H,30,32)
InChIKeyMATIUSOJZCHELB-UHFFFAOYSA-N
MW470.90 g/mol
LogP5.69
Rot. Bonds5

About N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide

N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide (PubChem CID 154609014) has the molecular formula C25H16ClFN6O and a molecular weight of 470.90 g/mol. Its IUPAC name is N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide
PubChem CID154609014
Molecular FormulaC25H16ClFN6O
Molecular Weight470.90 g/mol
Exact Mass470.11
IUPAC NameN-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide
SMILES[C-]#[N+]c1ccc(-n2cc(-c3ccc(CNC(=O)c4ccc5[nH]ncc5c4)c(F)c3)cn2)cc1Cl
InChIInChI=1S/C25H16ClFN6O/c1-28-24-7-5-20(10-21(24)26)33-14-19(13-31-33)15-2-3-17(22(27)9-15)11-29-25(34)16-4-6-23-18(8-16)12-30-32-23/h2-10,12-14H,11H2,(H,29,34)(H,30,32)
InChIKeyMATIUSOJZCHELB-UHFFFAOYSA-N
XLogP5.69
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.90
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide?
The IUPAC name of N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide (CID 154609014) is N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide?
The canonical SMILES for N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide is [C-]#[N+]c1ccc(-n2cc(-c3ccc(CNC(=O)c4ccc5[nH]ncc5c4)c(F)c3)cn2)cc1Cl.
What is the InChIKey of N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide?
The InChIKey is MATIUSOJZCHELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN6O/c1-28-24-7-5-20(10-21(24)26)33-14-19(13-31-33)15-2-3-17(22(27)9-15)11-29-25(34)16-4-6-23-18(8-16)12-30-32-23/h2-10,12-14H,11H2,(H,29,34)(H,30,32).
What are the key properties of N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide?
N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide has a molecular weight of 470.90 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(3-chloro-4-isocyanophenyl)pyrazol-4-yl]-2-fluorophenyl]methyl]-1H-indazole-5-carboxamide is sourced from PubChem (CID 154609014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).