N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide

C17H12Cl3FN4O2 — CID 89218724

IUPACN-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide
SMILESNc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]ncc3Cl)c2F)c1
InChIInChI=1S/C17H12Cl3FN4O2/c18-9-3-10(22)5-11(4-9)27-16-12(19)2-1-8(14(16)21)6-23-17(26)15-13(20)7-24-25-15/h1-5,7H,6,22H2,(H,23,26)(H,24,25)
InChIKeyZNMURVBSIGVTBP-UHFFFAOYSA-N
MW429.67 g/mol
LogP4.81
Rot. Bonds5

About N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide (PubChem CID 89218724) has the molecular formula C17H12Cl3FN4O2 and a molecular weight of 429.67 g/mol. Its IUPAC name is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide
PubChem CID89218724
Molecular FormulaC17H12Cl3FN4O2
Molecular Weight429.67 g/mol
Exact Mass428.00
IUPAC NameN-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide
SMILESNc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]ncc3Cl)c2F)c1
InChIInChI=1S/C17H12Cl3FN4O2/c18-9-3-10(22)5-11(4-9)27-16-12(19)2-1-8(14(16)21)6-23-17(26)15-13(20)7-24-25-15/h1-5,7H,6,22H2,(H,23,26)(H,24,25)
InChIKeyZNMURVBSIGVTBP-UHFFFAOYSA-N
XLogP4.81
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.67
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]pyridine-2-carboxamide
CID 89218603
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
CID 89041799
2-N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-N,5-N,3-trimethyl-1H-pyrrole-2,5-dicarboxamide
CID 89218563
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 89218720
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-3-bromo-6-hydroxy-1H-indole-2-carboxamide
CID 89041750
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-methylthiadiazole-5-carboxamide
CID 89218499
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-bromo-2-(methoxymethyl)-1H-imidazole-4-carboxamide
CID 89218682
N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide
CID 89218467
N-[[3-(3-amino-5-methoxyphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
CID 89218680
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-(3-aminopropanoylamino)-1H-indole-2-carboxamide
CID 89218490
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-N-ethyl-1H-imidazole-5-carboxamide
CID 89218459

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide (CID 89218724) is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide is Nc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]ncc3Cl)c2F)c1.
What is the InChIKey of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide?
The InChIKey is ZNMURVBSIGVTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3FN4O2/c18-9-3-10(22)5-11(4-9)27-16-12(19)2-1-8(14(16)21)6-23-17(26)15-13(20)7-24-25-15/h1-5,7H,6,22H2,(H,23,26)(H,24,25).
What are the key properties of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide?
N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide has a molecular weight of 429.67 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-4-chloro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 89218724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).