N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide

C20H18FN3O3 — CID 110615628

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCc2ccc3c(c2)OCO3)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3/c1-24-17(14-3-5-15(21)6-4-14)11-16(23-24)20(25)22-9-8-13-2-7-18-19(10-13)27-12-26-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,25)
InChIKeyMZHOOHHPWKORRQ-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.93
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide (PubChem CID 110615628) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
PubChem CID110615628
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCc2ccc3c(c2)OCO3)cc1-c1ccc(F)cc1
InChIInChI=1S/C20H18FN3O3/c1-24-17(14-3-5-15(21)6-4-14)11-16(23-24)20(25)22-9-8-13-2-7-18-19(10-13)27-12-26-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,25)
InChIKeyMZHOOHHPWKORRQ-UHFFFAOYSA-N
XLogP2.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,5-dimethylpyrazole-3-carboxamide
CID 78905048
5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 110336840
5-(4-fluorophenyl)-1-methyl-N-[2-(4-nitrophenyl)ethyl]pyrazole-3-carboxamide
CID 110311220
5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 110336837
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
N-(4-acetamidobutyl)-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110356838
N-(2-benzamidoethyl)-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110309443
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 78893819
5-(4-tert-butylphenyl)-N-[(4-fluorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 46105017
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008585
N-[2-[4-(dimethylamino)phenyl]ethyl]-5-(4-fluoro-3-methylphenyl)-1-methylpyrazole-3-carboxamide
CID 110307168
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 39444927

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide (CID 110615628) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)NCCc2ccc3c(c2)OCO3)cc1-c1ccc(F)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is MZHOOHHPWKORRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-24-17(14-3-5-15(21)6-4-14)11-16(23-24)20(25)22-9-8-13-2-7-18-19(10-13)27-12-26-18/h2-7,10-11H,8-9,12H2,1H3,(H,22,25).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 367.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110615628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).