N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide

C25H22Cl2F2N4O — CID 45482296

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIInChI=1S/C25H22Cl2F2N4O/c1-14-4-5-15(2)32(14)25-16(3)23(31-33(25)22-9-8-19(28)13-21(22)29)24(34)30-11-10-17-6-7-18(26)12-20(17)27/h4-9,12-13H,10-11H2,1-3H3,(H,30,34)
InChIKeyRFGPQSURRIETSM-UHFFFAOYSA-N
MW503.38 g/mol
LogP6.15
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide (PubChem CID 45482296) has the molecular formula C25H22Cl2F2N4O and a molecular weight of 503.38 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
PubChem CID45482296
Molecular FormulaC25H22Cl2F2N4O
Molecular Weight503.38 g/mol
Exact Mass502.11
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIInChI=1S/C25H22Cl2F2N4O/c1-14-4-5-15(2)32(14)25-16(3)23(31-33(25)22-9-8-19(28)13-21(22)29)24(34)30-11-10-17-6-7-18(26)12-20(17)27/h4-9,12-13H,10-11H2,1-3H3,(H,30,34)
InChIKeyRFGPQSURRIETSM-UHFFFAOYSA-N
XLogP6.15
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide (CID 45482296) is N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCc2ccc(Cl)cc2Cl)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
The InChIKey is RFGPQSURRIETSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F2N4O/c1-14-4-5-15(2)32(14)25-16(3)23(31-33(25)22-9-8-19(28)13-21(22)29)24(34)30-11-10-17-6-7-18(26)12-20(17)27/h4-9,12-13H,10-11H2,1-3H3,(H,30,34).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide has a molecular weight of 503.38 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-1-(2,4-difluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 45482296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).