5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

C24H27ClFN3O3 — CID 46451354

IUPAC5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)cc1OCC
InChIInChI=1S/C24H27ClFN3O3/c1-5-31-20-12-9-18(13-21(20)32-6-2)15(3)27-24(30)22-16(4)28-29(23(22)25)14-17-7-10-19(26)11-8-17/h7-13,15H,5-6,14H2,1-4H3,(H,27,30)
InChIKeyOZAMXMXFKIRDQG-UHFFFAOYSA-N
MW459.95 g/mol
LogP5.32
Rot. Bonds9

About 5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide

5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (PubChem CID 46451354) has the molecular formula C24H27ClFN3O3 and a molecular weight of 459.95 g/mol. Its IUPAC name is 5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
PubChem CID46451354
Molecular FormulaC24H27ClFN3O3
Molecular Weight459.95 g/mol
Exact Mass459.17
IUPAC Name5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
SMILESCCOc1ccc(C(C)NC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)cc1OCC
InChIInChI=1S/C24H27ClFN3O3/c1-5-31-20-12-9-18(13-21(20)32-6-2)15(3)27-24(30)22-16(4)28-29(23(22)25)14-17-7-10-19(26)11-8-17/h7-13,15H,5-6,14H2,1-4H3,(H,27,30)
InChIKeyOZAMXMXFKIRDQG-UHFFFAOYSA-N
XLogP5.32
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[1-(4,5-dimethoxy-2-methylphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 78878424
5-chloro-1-[(4-fluorophenyl)methyl]-N-[(4-fluorophenyl)-phenylmethyl]-3-methylpyrazole-4-carboxamide
CID 55594299
5-amino-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 124880194
5-chloro-N-[1-(2-methoxyphenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 78771733
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 51309815
2,6-dichloro-N-[1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 112791671
3,4-diethoxy-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 42990102
5-chloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 16574255
N-[1-(4-ethoxyphenyl)ethyl]-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18270907
5-chloro-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 55781267
5-chloro-N-(3-ethoxypropyl)-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide
CID 51314224
N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-4-(imidazol-1-ylmethyl)benzamide
CID 94020364

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide (CID 46451354) is 5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is CCOc1ccc(C(C)NC(=O)c2c(C)nn(Cc3ccc(F)cc3)c2Cl)cc1OCC.
What is the InChIKey of 5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
The InChIKey is OZAMXMXFKIRDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O3/c1-5-31-20-12-9-18(13-21(20)32-6-2)15(3)27-24(30)22-16(4)28-29(23(22)25)14-17-7-10-19(26)11-8-17/h7-13,15H,5-6,14H2,1-4H3,(H,27,30).
What are the key properties of 5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide?
5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 459.95 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 46451354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).