N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride

C25H31Cl2FN4O2 — CID 68911995

IUPACN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride
SMILESCCNCc1ccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)c(F)c1.Cl
InChIInChI=1S/C25H30ClFN4O2.ClH/c1-5-28-13-18-6-8-21(22(27)11-18)25(32)29-24-10-17(4)31(30-24)14-19-12-20(26)7-9-23(19)33-15-16(2)3;/h6-12,16,28H,5,13-15H2,1-4H3,(H,29,30,32);1H
InChIKeyLMZNDIJYJXUPEL-UHFFFAOYSA-N
MW509.45 g/mol
LogP5.85
Rot. Bonds10

About N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride (PubChem CID 68911995) has the molecular formula C25H31Cl2FN4O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride
PubChem CID68911995
Molecular FormulaC25H31Cl2FN4O2
Molecular Weight509.45 g/mol
Exact Mass508.18
IUPAC NameN-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride
SMILESCCNCc1ccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)c(F)c1.Cl
InChIInChI=1S/C25H30ClFN4O2.ClH/c1-5-28-13-18-6-8-21(22(27)11-18)25(32)29-24-10-17(4)31(30-24)14-19-12-20(26)7-9-23(19)33-15-16(2)3;/h6-12,16,28H,5,13-15H2,1-4H3,(H,29,30,32);1H
InChIKeyLMZNDIJYJXUPEL-UHFFFAOYSA-N
XLogP5.85
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-[1-(2-methylpropylamino)ethyl]benzamide;hydrochloride
CID 44568629
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665
[4-(pyrrolidin-1-ylmethyl)cyclohexyl] N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate;hydrochloride
CID 68912235
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 44568757
5-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methoxybenzamide
CID 19393131
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide
CID 158138216
5-bromo-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(difluoromethoxy)benzamide
CID 19337211
N-[1-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl]-2-pyridin-2-ylacetamide
CID 11963181
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19337333
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337198
N-(1-benzyl-5-methylpyrazol-3-yl)-2,4-dichlorobenzamide
CID 19335076

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride?
The IUPAC name of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride (CID 68911995) is N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride is CCNCc1ccc(C(=O)Nc2cc(C)n(Cc3cc(Cl)ccc3OCC(C)C)n2)c(F)c1.Cl.
What is the InChIKey of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride?
The InChIKey is LMZNDIJYJXUPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O2.ClH/c1-5-28-13-18-6-8-21(22(27)11-18)25(32)29-24-10-17(4)31(30-24)14-19-12-20(26)7-9-23(19)33-15-16(2)3;/h6-12,16,28H,5,13-15H2,1-4H3,(H,29,30,32);1H.
What are the key properties of N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride?
N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride has a molecular weight of 509.45 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-4-(ethylaminomethyl)-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 68911995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).