N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide

C17H15N3O4 — CID 99883314

IUPACN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1ccco1
InChIInChI=1S/C17H15N3O4/c21-17(16-6-3-7-22-16)19-12-8-18-20(9-12)10-13-11-23-14-4-1-2-5-15(14)24-13/h1-9,13H,10-11H2,(H,19,21)/t13-/m1/s1
InChIKeyJJGABDCMSMVOGL-CYBMUJFWSA-N
MW325.32 g/mol
LogP2.57
Rot. Bonds4

About N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide

N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide (PubChem CID 99883314) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
PubChem CID99883314
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC NameN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
SMILESO=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1ccco1
InChIInChI=1S/C17H15N3O4/c21-17(16-6-3-7-22-16)19-12-8-18-20(9-12)10-13-11-23-14-4-1-2-5-15(14)24-13/h1-9,13H,10-11H2,(H,19,21)/t13-/m1/s1
InChIKeyJJGABDCMSMVOGL-CYBMUJFWSA-N
XLogP2.57
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 90622617
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-phenylpentanamide
CID 90622730
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-methoxybenzamide
CID 90622553
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 90622579
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-4-carboxamide
CID 99875862
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-(2-methoxyethyl)urea
CID 90622776
N-[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
CID 2197267
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-1H-indole-3-carboxamide
CID 99875901

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide (CID 99883314) is N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide is O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1ccco1.
What is the InChIKey of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide?
The InChIKey is JJGABDCMSMVOGL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-17(16-6-3-7-22-16)19-12-8-18-20(9-12)10-13-11-23-14-4-1-2-5-15(14)24-13/h1-9,13H,10-11H2,(H,19,21)/t13-/m1/s1.
What are the key properties of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide?
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide has a molecular weight of 325.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide is sourced from PubChem (CID 99883314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).