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

C20H18ClF2N5O2 — CID 58810199

IUPAC3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C20H18ClF2N5O2/c1-28(2)12-5-3-11(4-6-12)10-24-20(30)17-9-18(27-26-17)25-19(29)13-7-15(22)16(23)8-14(13)21/h3-9H,10H2,1-2H3,(H,24,30)(H2,25,26,27,29)
InChIKeyGQORJKNXZLLMKU-UHFFFAOYSA-N
MW433.85 g/mol
LogP3.59
Rot. Bonds6

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

3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 58810199) has the molecular formula C20H18ClF2N5O2 and a molecular weight of 433.85 g/mol. Its IUPAC name is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID58810199
Molecular FormulaC20H18ClF2N5O2
Molecular Weight433.85 g/mol
Exact Mass433.11
IUPAC Name3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2cc(NC(=O)c3cc(F)c(F)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C20H18ClF2N5O2/c1-28(2)12-5-3-11(4-6-12)10-24-20(30)17-9-18(27-26-17)25-19(29)13-7-15(22)16(23)8-14(13)21/h3-9H,10H2,1-2H3,(H,24,30)(H2,25,26,27,29)
InChIKeyGQORJKNXZLLMKU-UHFFFAOYSA-N
XLogP3.59
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide (CID 58810199) is 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide is CN(C)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-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is GQORJKNXZLLMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O2/c1-28(2)12-5-3-11(4-6-12)10-24-20(30)17-9-18(27-26-17)25-19(29)13-7-15(22)16(23)8-14(13)21/h3-9H,10H2,1-2H3,(H,24,30)(H2,25,26,27,29).
What are the key properties of 3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide?
3-[(2-chloro-4,5-difluorobenzoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 433.85 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 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-[[4-(dimethylamino)phenyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 58810199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).