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

C17H19N3O4 — CID 99875998

IUPAC(3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide
SMILESO=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)[C@@H]1CCOC1
InChIInChI=1S/C17H19N3O4/c21-17(12-5-6-22-10-12)19-13-7-18-20(8-13)9-14-11-23-15-3-1-2-4-16(15)24-14/h1-4,7-8,12,14H,5-6,9-11H2,(H,19,21)/t12-,14-/m1/s1
InChIKeyYDBBYXOJWAHYFW-TZMCWYRMSA-N
MW329.36 g/mol
LogP1.70
Rot. Bonds4

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

(3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide (PubChem CID 99875998) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is (3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide
PubChem CID99875998
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name(3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide
SMILESO=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)[C@@H]1CCOC1
InChIInChI=1S/C17H19N3O4/c21-17(12-5-6-22-10-12)19-13-7-18-20(8-13)9-14-11-23-15-3-1-2-4-16(15)24-14/h1-4,7-8,12,14H,5-6,9-11H2,(H,19,21)/t12-,14-/m1/s1
InChIKeyYDBBYXOJWAHYFW-TZMCWYRMSA-N
XLogP1.70
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
CID 99875954
(1S)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]cyclohex-3-ene-1-carboxamide
CID 99875955
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylurea
CID 90622743
2-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
(2R)-N-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 99883242
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 90622617
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide
CID 99875944
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
1-(3-bromophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 90622513
1-(1,3-benzodioxol-5-yl)-3-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876004

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide?
The IUPAC name of (3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide (CID 99875998) is (3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide?
The canonical SMILES for (3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide is O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)[C@@H]1CCOC1.
What is the InChIKey of (3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide?
The InChIKey is YDBBYXOJWAHYFW-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-17(12-5-6-22-10-12)19-13-7-18-20(8-13)9-14-11-23-15-3-1-2-4-16(15)24-14/h1-4,7-8,12,14H,5-6,9-11H2,(H,19,21)/t12-,14-/m1/s1.
What are the key properties of (3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide?
(3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide is sourced from PubChem (CID 99875998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).