N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide

C21H19FN4O3 — CID 154758657

IUPACN-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1[nH]ncc1-c1ccc2c(c1)OCO2)C1CCN(c2ccccc2F)C1
InChIInChI=1S/C21H19FN4O3/c22-16-3-1-2-4-17(16)26-8-7-14(11-26)21(27)24-20-15(10-23-25-20)13-5-6-18-19(9-13)29-12-28-18/h1-6,9-10,14H,7-8,11-12H2,(H2,23,24,25,27)
InChIKeyASLMALUFFQZJOC-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.41
Rot. Bonds4

About N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide

N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 154758657) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide
PubChem CID154758657
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1[nH]ncc1-c1ccc2c(c1)OCO2)C1CCN(c2ccccc2F)C1
InChIInChI=1S/C21H19FN4O3/c22-16-3-1-2-4-17(16)26-8-7-14(11-26)21(27)24-20-15(10-23-25-20)13-5-6-18-19(9-13)29-12-28-18/h1-6,9-10,14H,7-8,11-12H2,(H2,23,24,25,27)
InChIKeyASLMALUFFQZJOC-UHFFFAOYSA-N
XLogP3.41
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120636546
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 122149889
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-(cyclopropylmethylamino)acetamide
CID 119806598
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-5-fluoropyridine-3-carboxamide
CID 122143847
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-benzofuran-3-carboxamide
CID 71870516
N,1-bis(2-fluorophenyl)piperidine-4-carboxamide
CID 17152573
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119806603
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-5-methylfuran-2-carboxamide
CID 75422884
1-(2-fluorophenyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 17152616
N-(4,6-dimethylpyrimidin-2-yl)-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152729
N-(2-ethylphenyl)-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152635
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide (CID 154758657) is N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide is O=C(Nc1[nH]ncc1-c1ccc2c(c1)OCO2)C1CCN(c2ccccc2F)C1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is ASLMALUFFQZJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c22-16-3-1-2-4-17(16)26-8-7-14(11-26)21(27)24-20-15(10-23-25-20)13-5-6-18-19(9-13)29-12-28-18/h1-6,9-10,14H,7-8,11-12H2,(H2,23,24,25,27).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide?
N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(2-fluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 154758657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).