4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide

C22H22ClN5O3 — CID 5433144

IUPAC4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)COc2ccccc2)c1
InChIInChI=1S/C22H22ClN5O3/c1-14(25-26-22(30)21-20(23)15(2)27-28(21)3)16-8-7-9-17(12-16)24-19(29)13-31-18-10-5-4-6-11-18/h4-12H,13H2,1-3H3,(H,24,29)(H,26,30)/b25-14+
InChIKeyQYUJBKUWFFBTCY-AFUMVMLFSA-N
MW439.90 g/mol
LogP3.55
Rot. Bonds7

About 4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide

4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide (PubChem CID 5433144) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide
PubChem CID5433144
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Name4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide
SMILESC/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)COc2ccccc2)c1
InChIInChI=1S/C22H22ClN5O3/c1-14(25-26-22(30)21-20(23)15(2)27-28(21)3)16-8-7-9-17(12-16)24-19(29)13-31-18-10-5-4-6-11-18/h4-12H,13H2,1-3H3,(H,24,29)(H,26,30)/b25-14+
InChIKeyQYUJBKUWFFBTCY-AFUMVMLFSA-N
XLogP3.55
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide (CID 5433144) is 4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide is C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1cccc(NC(=O)COc2ccccc2)c1.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide?
The InChIKey is QYUJBKUWFFBTCY-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-14(25-26-22(30)21-20(23)15(2)27-28(21)3)16-8-7-9-17(12-16)24-19(29)13-31-18-10-5-4-6-11-18/h4-12H,13H2,1-3H3,(H,24,29)(H,26,30)/b25-14+.
What are the key properties of 4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-[(E)-1-[3-[(2-phenoxyacetyl)amino]phenyl]ethylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 5433144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).