5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide

C20H18FN3O3 — CID 51645764

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2)c1ccccc1F
InChIInChI=1S/C20H18FN3O3/c1-12(14-4-2-3-5-16(14)21)23-20(25)15-11-22-24-19(15)13-6-7-17-18(10-13)27-9-8-26-17/h2-7,10-12H,8-9H2,1H3,(H,22,24)(H,23,25)/t12-/m1/s1
InChIKeyLLPOBRHASWIVCN-GFCCVEGCSA-N
MW367.38 g/mol
LogP3.48
Rot. Bonds4

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide (PubChem CID 51645764) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
PubChem CID51645764
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2)c1ccccc1F
InChIInChI=1S/C20H18FN3O3/c1-12(14-4-2-3-5-16(14)21)23-20(25)15-11-22-24-19(15)13-6-7-17-18(10-13)27-9-8-26-17/h2-7,10-12H,8-9H2,1H3,(H,22,24)(H,23,25)/t12-/m1/s1
InChIKeyLLPOBRHASWIVCN-GFCCVEGCSA-N
XLogP3.48
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 51645765
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(furan-2-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 94566157
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(ethylamino)-1-oxopropan-2-yl]-1H-pyrazole-4-carboxamide
CID 24595734
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carboxylic acid
CID 28948711
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 26022060
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 17457550
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(4-ethoxyphenoxy)propanoyl]-1H-pyrazole-4-carbohydrazide
CID 24595255
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1H-pyrazole-4-carboxamide
CID 24640740
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 17438402
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-iodo-4-methylphenyl)-1H-pyrazole-4-carboxamide
CID 24648594
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide (CID 51645764) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide is C[C@@H](NC(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2)c1ccccc1F.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide?
The InChIKey is LLPOBRHASWIVCN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18FN3O3/c1-12(14-4-2-3-5-16(14)21)23-20(25)15-11-22-24-19(15)13-6-7-17-18(10-13)27-9-8-26-17/h2-7,10-12H,8-9H2,1H3,(H,22,24)(H,23,25)/t12-/m1/s1.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide has a molecular weight of 367.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 51645764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).