4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid

C21H17ClF2N4O5 — CID 58810218

IUPAC4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid
SMILESCOCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17ClF2N4O5/c1-33-7-6-28(12-4-2-11(3-5-12)21(31)32)20(30)17-10-18(27-26-17)25-19(29)13-8-15(23)16(24)9-14(13)22/h2-5,8-10H,6-7H2,1H3,(H,31,32)(H2,25,26,27,29)
InChIKeyMSOOZWOWEYQYTE-UHFFFAOYSA-N
MW478.84 g/mol
LogP3.59
Rot. Bonds8

About 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid

4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid (PubChem CID 58810218) has the molecular formula C21H17ClF2N4O5 and a molecular weight of 478.84 g/mol. Its IUPAC name is 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid
PubChem CID58810218
Molecular FormulaC21H17ClF2N4O5
Molecular Weight478.84 g/mol
Exact Mass478.09
IUPAC Name4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid
SMILESCOCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H17ClF2N4O5/c1-33-7-6-28(12-4-2-11(3-5-12)21(31)32)20(30)17-10-18(27-26-17)25-19(29)13-8-15(23)16(24)9-14(13)22/h2-5,8-10H,6-7H2,1H3,(H,31,32)(H2,25,26,27,29)
InChIKeyMSOOZWOWEYQYTE-UHFFFAOYSA-N
XLogP3.59
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.84
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid?
The IUPAC name of 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid (CID 58810218) is 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid.
What is the SMILES notation for 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid?
The canonical SMILES for 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid is COCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid?
The InChIKey is MSOOZWOWEYQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O5/c1-33-7-6-28(12-4-2-11(3-5-12)21(31)32)20(30)17-10-18(27-26-17)25-19(29)13-8-15(23)16(24)9-14(13)22/h2-5,8-10H,6-7H2,1H3,(H,31,32)(H2,25,26,27,29).
What are the key properties of 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid?
4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid has a molecular weight of 478.84 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-chloro-4,5-difluorobenzoyl)amino]-1H-pyrazole-5-carbonyl]-(2-methoxyethyl)amino]benzoic acid is sourced from PubChem (CID 58810218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).