3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide

C23H23ClF2N6O3 — CID 15948119

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C23H23ClF2N6O3/c1-32(2)8-7-27-21(33)14-5-3-13(4-6-14)12-28-23(35)19-11-20(31-30-19)29-22(34)15-9-17(25)18(26)10-16(15)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,27,33)(H,28,35)(H2,29,30,31,34)
InChIKeyGIRKUECKRAGSEA-UHFFFAOYSA-N
MW504.93 g/mol
LogP2.82
Rot. Bonds9

About 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 15948119) has the molecular formula C23H23ClF2N6O3 and a molecular weight of 504.93 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID15948119
Molecular FormulaC23H23ClF2N6O3
Molecular Weight504.93 g/mol
Exact Mass504.15
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C23H23ClF2N6O3/c1-32(2)8-7-27-21(33)14-5-3-13(4-6-14)12-28-23(35)19-11-20(31-30-19)29-22(34)15-9-17(25)18(26)10-16(15)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,27,33)(H,28,35)(H2,29,30,31,34)
InChIKeyGIRKUECKRAGSEA-UHFFFAOYSA-N
XLogP2.82
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 52.82
H-Bond Donors ≤ 54
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 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide (CID 15948119) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide is CN(C)CCNC(=O)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1.
What is the InChIKey of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is GIRKUECKRAGSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N6O3/c1-32(2)8-7-27-21(33)14-5-3-13(4-6-14)12-28-23(35)19-11-20(31-30-19)29-22(34)15-9-17(25)18(26)10-16(15)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,27,33)(H,28,35)(H2,29,30,31,34).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 504.93 g/mol, XLogP of 2.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 15948119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).