N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C24H20ClF4N5O — CID 121365130

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(Cl)cc4F)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C24H20ClF4N5O/c1-15-9-31-33(11-15)12-16-2-4-17(5-3-16)13-34-14-20(22(32-34)24(27,28)29)23(35)30-10-18-6-7-19(25)8-21(18)26/h2-9,11,14H,10,12-13H2,1H3,(H,30,35)
InChIKeyMPXDOEQMYFYSIT-UHFFFAOYSA-N
MW505.90 g/mol
LogP5.23
Rot. Bonds7

About N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121365130) has the molecular formula C24H20ClF4N5O and a molecular weight of 505.90 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID121365130
Molecular FormulaC24H20ClF4N5O
Molecular Weight505.90 g/mol
Exact Mass505.13
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(Cl)cc4F)c(C(F)(F)F)n3)cc2)c1
InChIInChI=1S/C24H20ClF4N5O/c1-15-9-31-33(11-15)12-16-2-4-17(5-3-16)13-34-14-20(22(32-34)24(27,28)29)23(35)30-10-18-6-7-19(25)8-21(18)26/h2-9,11,14H,10,12-13H2,1H3,(H,30,35)
InChIKeyMPXDOEQMYFYSIT-UHFFFAOYSA-N
XLogP5.23
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.90
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121365130) is N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc(Cl)cc4F)c(C(F)(F)F)n3)cc2)c1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MPXDOEQMYFYSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N5O/c1-15-9-31-33(11-15)12-16-2-4-17(5-3-16)13-34-14-20(22(32-34)24(27,28)29)23(35)30-10-18-6-7-19(25)8-21(18)26/h2-9,11,14H,10,12-13H2,1H3,(H,30,35).
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 505.90 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121365130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).