3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide

C21H25ClF2N4O3 — CID 15948821

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide
SMILESCCOCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCCCC1
InChIInChI=1S/C21H25ClF2N4O3/c1-2-31-9-8-28(13-6-4-3-5-7-13)21(30)18-12-19(27-26-18)25-20(29)14-10-16(23)17(24)11-15(14)22/h10-13H,2-9H2,1H3,(H2,25,26,27,29)
InChIKeyMHGJNRMXIYGCRV-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.41
Rot. Bonds8

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide (PubChem CID 15948821) has the molecular formula C21H25ClF2N4O3 and a molecular weight of 454.91 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide
PubChem CID15948821
Molecular FormulaC21H25ClF2N4O3
Molecular Weight454.91 g/mol
Exact Mass454.16
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide
SMILESCCOCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCCCC1
InChIInChI=1S/C21H25ClF2N4O3/c1-2-31-9-8-28(13-6-4-3-5-7-13)21(30)18-12-19(27-26-18)25-20(29)14-10-16(23)17(24)11-15(14)22/h10-13H,2-9H2,1H3,(H2,25,26,27,29)
InChIKeyMHGJNRMXIYGCRV-UHFFFAOYSA-N
XLogP4.41
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide 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 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide (CID 15948821) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide is CCOCCN(C(=O)c1cc(NC(=O)c2cc(F)c(F)cc2Cl)n[nH]1)C1CCCCC1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is MHGJNRMXIYGCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N4O3/c1-2-31-9-8-28(13-6-4-3-5-7-13)21(30)18-12-19(27-26-18)25-20(29)14-10-16(23)17(24)11-15(14)22/h10-13H,2-9H2,1H3,(H2,25,26,27,29).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 454.91 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-cyclohexyl-N-(2-ethoxyethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15948821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).