5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide

C19H16ClN3O3 — CID 166233960

IUPAC5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1cccc2c1OCCO2)c1cn[nH]c1-c1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O3/c20-14-5-1-3-12(9-14)17-15(11-22-23-17)19(24)21-10-13-4-2-6-16-18(13)26-8-7-25-16/h1-6,9,11H,7-8,10H2,(H,21,24)(H,22,23)
InChIKeyMUKBBHZFMKSSHS-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.43
Rot. Bonds4

About 5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide

5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide (PubChem CID 166233960) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide
PubChem CID166233960
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1cccc2c1OCCO2)c1cn[nH]c1-c1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O3/c20-14-5-1-3-12(9-14)17-15(11-22-23-17)19(24)21-10-13-4-2-6-16-18(13)26-8-7-25-16/h1-6,9,11H,7-8,10H2,(H,21,24)(H,22,23)
InChIKeyMUKBBHZFMKSSHS-UHFFFAOYSA-N
XLogP3.43
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824675
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 26022060
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 17438402
5-(3-chlorophenyl)-N-(3-methylsulfinylpropyl)-1H-pyrazole-4-carboxamide
CID 75425510
5-(3-chlorophenyl)-N-(2-hydroxy-2-phenylethyl)-1H-pyrazole-4-carboxamide
CID 155949626
5-(3-chlorophenyl)-N-[2-(furan-2-yl)-2-hydroxyethyl]-1H-pyrazole-4-carboxamide
CID 75378620
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-5-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
CID 70775866
5-(3-chlorophenyl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrazole-4-carboxamide
CID 155949629
5-(3-chlorophenyl)-N-[(2R)-2-(ethylamino)propyl]-1H-pyrazole-4-carboxamide;hydrochloride
CID 120652144
5-(3-chlorophenyl)-N-(2-pyrrolidin-3-ylethyl)-1H-pyrazole-4-carboxamide;hydrochloride
CID 119536414
5-(3-bromophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 71824502
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynyl-1H-pyrazole-4-carboxamide
CID 24633339

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide (CID 166233960) is 5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide is O=C(NCc1cccc2c1OCCO2)c1cn[nH]c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is MUKBBHZFMKSSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c20-14-5-1-3-12(9-14)17-15(11-22-23-17)19(24)21-10-13-4-2-6-16-18(13)26-8-7-25-16/h1-6,9,11H,7-8,10H2,(H,21,24)(H,22,23).
What are the key properties of 5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide?
5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 369.81 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166233960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).