N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C24H20Cl2F3N5O — CID 121365089

IUPACN-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(Cl)cccc4Cl)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C24H20Cl2F3N5O/c1-15-9-31-33(11-15)12-16-5-7-17(8-6-16)13-34-14-19(22(32-34)24(27,28)29)23(35)30-10-18-20(25)3-2-4-21(18)26/h2-9,11,14H,10,12-13H2,1H3,(H,30,35)
InChIKeyUNJUOXQQTNMQSH-UHFFFAOYSA-N
MW522.36 g/mol
LogP5.74
Rot. Bonds7

About N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365089) has the molecular formula C24H20Cl2F3N5O and a molecular weight of 522.36 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365089
Molecular FormulaC24H20Cl2F3N5O
Molecular Weight522.36 g/mol
Exact Mass521.10
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(Cl)cccc4Cl)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C24H20Cl2F3N5O/c1-15-9-31-33(11-15)12-16-5-7-17(8-6-16)13-34-14-19(22(32-34)24(27,28)29)23(35)30-10-18-20(25)3-2-4-21(18)26/h2-9,11,14H,10,12-13H2,1H3,(H,30,35)
InChIKeyUNJUOXQQTNMQSH-UHFFFAOYSA-N
XLogP5.74
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.36
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365089) is N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4c(Cl)cccc4Cl)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is UNJUOXQQTNMQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F3N5O/c1-15-9-31-33(11-15)12-16-5-7-17(8-6-16)13-34-14-19(22(32-34)24(27,28)29)23(35)30-10-18-20(25)3-2-4-21(18)26/h2-9,11,14H,10,12-13H2,1H3,(H,30,35).
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 522.36 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).