N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide

C28H18Cl3F3N4O2 — CID 14075830

IUPACN,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)=N1
InChIInChI=1S/C28H18Cl3F3N4O2/c29-19-5-1-16(2-6-19)23-15-38(27(39)36-21-9-7-20(30)8-10-21)37-25(23)17-3-11-22(12-4-17)40-26-24(31)13-18(14-35-26)28(32,33)34/h1-14,23H,15H2,(H,36,39)
InChIKeyLEMUEGFCBNHFSM-UHFFFAOYSA-N
MW605.83 g/mol
LogP8.89
Rot. Bonds5

About N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide

N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 14075830) has the molecular formula C28H18Cl3F3N4O2 and a molecular weight of 605.83 g/mol. Its IUPAC name is N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID14075830
Molecular FormulaC28H18Cl3F3N4O2
Molecular Weight605.83 g/mol
Exact Mass604.04
IUPAC NameN,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)=N1
InChIInChI=1S/C28H18Cl3F3N4O2/c29-19-5-1-16(2-6-19)23-15-38(27(39)36-21-9-7-20(30)8-10-21)37-25(23)17-3-11-22(12-4-17)40-26-24(31)13-18(14-35-26)28(32,33)34/h1-14,23H,15H2,(H,36,39)
InChIKeyLEMUEGFCBNHFSM-UHFFFAOYSA-N
XLogP8.89
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.83
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 14075830) is N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc(Cl)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)=N1.
What is the InChIKey of N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is LEMUEGFCBNHFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Cl3F3N4O2/c29-19-5-1-16(2-6-19)23-15-38(27(39)36-21-9-7-20(30)8-10-21)37-25(23)17-3-11-22(12-4-17)40-26-24(31)13-18(14-35-26)28(32,33)34/h1-14,23H,15H2,(H,36,39).
What are the key properties of N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide?
N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 605.83 g/mol, XLogP of 8.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(4-chlorophenyl)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 14075830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).