5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide

C18H15Cl2F3N4O — CID 158137754

IUPAC5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(CCC2=C(Cl)CN=C2C(F)(F)F)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H15Cl2F3N4O/c19-10-3-1-2-9(6-10)7-14-15(17(24)28)13(26-27-14)5-4-11-12(20)8-25-16(11)18(21,22)23/h1-3,6H,4-5,7-8H2,(H2,24,28)(H,26,27)
InChIKeyXQYBHPIZGLHKAU-UHFFFAOYSA-N
MW431.25 g/mol
LogP4.20
Rot. Bonds6

About 5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide

5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 158137754) has the molecular formula C18H15Cl2F3N4O and a molecular weight of 431.25 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide
PubChem CID158137754
Molecular FormulaC18H15Cl2F3N4O
Molecular Weight431.25 g/mol
Exact Mass430.06
IUPAC Name5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide
SMILESNC(=O)c1c(CCC2=C(Cl)CN=C2C(F)(F)F)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C18H15Cl2F3N4O/c19-10-3-1-2-9(6-10)7-14-15(17(24)28)13(26-27-14)5-4-11-12(20)8-25-16(11)18(21,22)23/h1-3,6H,4-5,7-8H2,(H2,24,28)(H,26,27)
InChIKeyXQYBHPIZGLHKAU-UHFFFAOYSA-N
XLogP4.20
TPSA84.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-chlorophenyl)methyl]-3-(3-phenylpropyl)-1H-pyrazole-4-carboxamide
CID 158216481
5-[(3-chlorophenyl)methyl]-3-[2-(4-hydroxy-3,5-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 160822484
5-[(3-chlorophenyl)methyl]-3-[2-(3,4-dimethylphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 161490750
5-[(3-chlorophenyl)methyl]-3-[2-[4-(dimethylamino)naphthalen-1-yl]ethyl]-1H-pyrazole-4-carboxamide
CID 158453411
5-[(3-chlorophenyl)methyl]-3-[[2-methoxy-5-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-4-carboxamide
CID 162156801
5-[(3-chlorophenyl)methyl]-3-[(4-hydroxy-3-nitrophenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 161419116
5-[(3-chlorophenyl)methyl]-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 159510070
3-[2-(4-hydroxyphenyl)ethyl]-5-(1H-indazol-5-ylmethyl)-1H-pyrazole-4-carboxamide
CID 153235048
3-amino-5-[(3,4-dichlorophenyl)methyl]-1H-pyrazole-4-carboxamide
CID 149128882
5-[(4-acetylphenyl)methyl]-3-[2-(4-hydroxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 149337308
2-[5-[(3-chlorophenyl)methyl]-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]acetamide
CID 137078822
5-[(3-chlorophenyl)methyl]-3-[[1-(methylidene-oxo-phenyl-λ6-sulfanyl)pyrrol-2-yl]methylideneamino]-1H-pyrazole-4-carboxamide
CID 158158675

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide (CID 158137754) is 5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide is NC(=O)c1c(CCC2=C(Cl)CN=C2C(F)(F)F)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is XQYBHPIZGLHKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4O/c19-10-3-1-2-9(6-10)7-14-15(17(24)28)13(26-27-14)5-4-11-12(20)8-25-16(11)18(21,22)23/h1-3,6H,4-5,7-8H2,(H2,24,28)(H,26,27).
What are the key properties of 5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide?
5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 431.25 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-3-[2-[3-chloro-5-(trifluoromethyl)-2H-pyrrol-4-yl]ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 158137754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).