5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide

C21H20ClFN4O3 — CID 55491881

IUPAC5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20ClFN4O3/c1-13-19(20(22)26(24-13)12-15-7-9-17(23)10-8-15)21(28)25(3)14(2)16-5-4-6-18(11-16)27(29)30/h4-11,14H,12H2,1-3H3
InChIKeyGOBWAKWNBUHIIF-UHFFFAOYSA-N
MW430.87 g/mol
LogP4.77
Rot. Bonds6

About 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide

5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide (PubChem CID 55491881) has the molecular formula C21H20ClFN4O3 and a molecular weight of 430.87 g/mol. Its IUPAC name is 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide
PubChem CID55491881
Molecular FormulaC21H20ClFN4O3
Molecular Weight430.87 g/mol
Exact Mass430.12
IUPAC Name5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20ClFN4O3/c1-13-19(20(22)26(24-13)12-15-7-9-17(23)10-8-15)21(28)25(3)14(2)16-5-4-6-18(11-16)27(29)30/h4-11,14H,12H2,1-3H3
InChIKeyGOBWAKWNBUHIIF-UHFFFAOYSA-N
XLogP4.77
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide (CID 55491881) is 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide?
The InChIKey is GOBWAKWNBUHIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3/c1-13-19(20(22)26(24-13)12-15-7-9-17(23)10-8-15)21(28)25(3)14(2)16-5-4-6-18(11-16)27(29)30/h4-11,14H,12H2,1-3H3.
What are the key properties of 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide?
5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide has a molecular weight of 430.87 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(3-nitrophenyl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55491881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).