N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide

C23H16F4N6O — CID 155022752

IUPACN-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(-n3ccc(-c4ccc(C#N)c(C(F)(F)F)c4)n3)cc2F)n[nH]1
InChIInChI=1S/C23H16F4N6O/c1-13-8-21(31-30-13)22(34)29-12-16-4-5-17(10-19(16)24)33-7-6-20(32-33)14-2-3-15(11-28)18(9-14)23(25,26)27/h2-10H,12H2,1H3,(H,29,34)(H,30,31)
InChIKeyJYGAMPJURDLIHC-UHFFFAOYSA-N
MW468.41 g/mol
LogP4.53
Rot. Bonds5

About N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide

N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 155022752) has the molecular formula C23H16F4N6O and a molecular weight of 468.41 g/mol. Its IUPAC name is N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID155022752
Molecular FormulaC23H16F4N6O
Molecular Weight468.41 g/mol
Exact Mass468.13
IUPAC NameN-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(-n3ccc(-c4ccc(C#N)c(C(F)(F)F)c4)n3)cc2F)n[nH]1
InChIInChI=1S/C23H16F4N6O/c1-13-8-21(31-30-13)22(34)29-12-16-4-5-17(10-19(16)24)33-7-6-20(32-33)14-2-3-15(11-28)18(9-14)23(25,26)27/h2-10H,12H2,1H3,(H,29,34)(H,30,31)
InChIKeyJYGAMPJURDLIHC-UHFFFAOYSA-N
XLogP4.53
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide (CID 155022752) is N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(-n3ccc(-c4ccc(C#N)c(C(F)(F)F)c4)n3)cc2F)n[nH]1.
What is the InChIKey of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is JYGAMPJURDLIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N6O/c1-13-8-21(31-30-13)22(34)29-12-16-4-5-17(10-19(16)24)33-7-6-20(32-33)14-2-3-15(11-28)18(9-14)23(25,26)27/h2-10H,12H2,1H3,(H,29,34)(H,30,31).
What are the key properties of N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide?
N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 468.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-fluorophenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 155022752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).