4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one

C36H45Cl2F2N5O3 — CID 158717413

IUPAC4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one
SMILESCCc1nn(C)c(C(=O)CCc2ccc(CCCC[18F])cc2)c1Cl.CCc1nn(C)c(C(=O)NCc2ccc(COCC[18F])cc2)c1Cl
InChIInChI=1S/C19H24ClFN2O.C17H21ClFN3O2/c1-3-16-18(20)19(23(2)22-16)17(24)12-11-15-9-7-14(8-10-15)6-4-5-13-21;1-3-14-15(18)16(22(2)21-14)17(23)20-10-12-4-6-13(7-5-12)11-24-9-8-19/h7-10H,3-6,11-13H2,1-2H3;4-7H,3,8-11H2,1-2H3,(H,20,23)/i21-1;19-1
InChIKeyIJMJUWRWZOIGAJ-FRKAMQOSSA-N
MW702.70 g/mol
LogP7.80
Rot. Bonds17

About 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one

4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one (PubChem CID 158717413) has the molecular formula C36H45Cl2F2N5O3 and a molecular weight of 702.70 g/mol. Its IUPAC name is 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one.

Molecular Properties

Compound Name4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one
PubChem CID158717413
Molecular FormulaC36H45Cl2F2N5O3
Molecular Weight702.70 g/mol
Exact Mass701.29
IUPAC Name4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one
SMILESCCc1nn(C)c(C(=O)CCc2ccc(CCCC[18F])cc2)c1Cl.CCc1nn(C)c(C(=O)NCc2ccc(COCC[18F])cc2)c1Cl
InChIInChI=1S/C19H24ClFN2O.C17H21ClFN3O2/c1-3-16-18(20)19(23(2)22-16)17(24)12-11-15-9-7-14(8-10-15)6-4-5-13-21;1-3-14-15(18)16(22(2)21-14)17(23)20-10-12-4-6-13(7-5-12)11-24-9-8-19/h7-10H,3-6,11-13H2,1-2H3;4-7H,3,8-11H2,1-2H3,(H,20,23)/i21-1;19-1
InChIKeyIJMJUWRWZOIGAJ-FRKAMQOSSA-N
XLogP7.80
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.70
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one with MolForge

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Related Compounds

4-chloro-3-ethyl-N-[(4-hexylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460836
4-chloro-3-ethyl-N-[(4-ethylphenyl)methyl]-1-methylpyrazole-5-carboxamide
CID 14460827
4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008416
ethyl 4-[4-[[(4-chloro-3-ethyl-1-methylpyrazole-5-carbonyl)amino]methyl]phenoxy]benzoate
CID 15008453
4-chloro-N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 19996056
N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-((18F)fluoromethyl)pyrazole-5-carboxamide;N-[(4-tert-butylphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide;N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(1-fluoroethyl)-1-methylpyrazole-5-carboxamide;N-[(4-tert-butylphenyl)methyl]-4-chloro-3-(2-(18F)fluoroethyl)-1-methylpyrazole-5-carboxamide;N-[(4-tert-butylphenyl)methyl]-3-ethyl-4-(18F)fluoro-1-methylpyrazole-5-carboxamide;4-chloro-3-ethyl-N-[[4-(1-(18F)fluoro-2-methylpropan-2-yl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;(18F)fluoromethane
CID 159745408
4-chloro-3-ethyl-1-methyl-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]pyrazole-5-carboxamide
CID 141476995
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
3-acetyl-N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 59678617
N-[(5-butylcyclohepta-1,3,4,6-tetraen-1-yl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
CID 143095035
4-amino-3-ethyl-N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 66123377
4-chloro-N-(3-ethoxypropyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19477120

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one?
The IUPAC name of 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one (CID 158717413) is 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one.
What is the SMILES notation for 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one?
The canonical SMILES for 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one is CCc1nn(C)c(C(=O)CCc2ccc(CCCC[18F])cc2)c1Cl.CCc1nn(C)c(C(=O)NCc2ccc(COCC[18F])cc2)c1Cl.
What is the InChIKey of 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one?
The InChIKey is IJMJUWRWZOIGAJ-FRKAMQOSSA-N. The full InChI is InChI=1S/C19H24ClFN2O.C17H21ClFN3O2/c1-3-16-18(20)19(23(2)22-16)17(24)12-11-15-9-7-14(8-10-15)6-4-5-13-21;1-3-14-15(18)16(22(2)21-14)17(23)20-10-12-4-6-13(7-5-12)11-24-9-8-19/h7-10H,3-6,11-13H2,1-2H3;4-7H,3,8-11H2,1-2H3,(H,20,23)/i21-1;19-1.
What are the key properties of 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one?
4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one has a molecular weight of 702.70 g/mol, XLogP of 7.80, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-N-[[4-(2-(18F)fluoroethoxymethyl)phenyl]methyl]-1-methylpyrazole-5-carboxamide;1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-[4-(4-(18F)fluorobutyl)phenyl]propan-1-one is sourced from PubChem (CID 158717413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).