N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide

C23H14Cl2F2N4O5 — CID 19514240

IUPACN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1cc(-c2ccc(OC(F)F)cc2)n[nH]1
InChIInChI=1S/C23H14Cl2F2N4O5/c24-13-3-6-21(18(25)7-13)35-17-9-14(8-15(10-17)31(33)34)28-22(32)20-11-19(29-30-20)12-1-4-16(5-2-12)36-23(26)27/h1-11,23H,(H,28,32)(H,29,30)
InChIKeyIFSLKAMIKVKMQS-UHFFFAOYSA-N
MW535.29 g/mol
LogP6.94
Rot. Bonds8

About N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide

N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 19514240) has the molecular formula C23H14Cl2F2N4O5 and a molecular weight of 535.29 g/mol. Its IUPAC name is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID19514240
Molecular FormulaC23H14Cl2F2N4O5
Molecular Weight535.29 g/mol
Exact Mass534.03
IUPAC NameN-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1cc(-c2ccc(OC(F)F)cc2)n[nH]1
InChIInChI=1S/C23H14Cl2F2N4O5/c24-13-3-6-21(18(25)7-13)35-17-9-14(8-15(10-17)31(33)34)28-22(32)20-11-19(29-30-20)12-1-4-16(5-2-12)36-23(26)27/h1-11,23H,(H,28,32)(H,29,30)
InChIKeyIFSLKAMIKVKMQS-UHFFFAOYSA-N
XLogP6.94
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.29
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-(4-chlorophenyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509431
3-(4-chlorophenyl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]-1H-pyrazole-5-carboxamide
CID 19509442
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19514246
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513624
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-methoxy-4-nitro-1H-pyrazole-5-carboxamide
CID 19511015
3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19514504
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447232
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514552
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19510356
3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazole-5-carboxamide
CID 19509508
3-(2,4-dichlorophenoxy)-N-methyl-5-nitroaniline
CID 80869013
3-[4-(difluoromethoxy)phenyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 19514374

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide (CID 19514240) is N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide is O=C(Nc1cc(Oc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1)c1cc(-c2ccc(OC(F)F)cc2)n[nH]1.
What is the InChIKey of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is IFSLKAMIKVKMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F2N4O5/c24-13-3-6-21(18(25)7-13)35-17-9-14(8-15(10-17)31(33)34)28-22(32)20-11-19(29-30-20)12-1-4-16(5-2-12)36-23(26)27/h1-11,23H,(H,28,32)(H,29,30).
What are the key properties of N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide?
N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 535.29 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-dichlorophenoxy)-5-nitrophenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19514240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).