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

C24H25N3O4 — CID 99875944

IUPACN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide
SMILESO=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C24H25N3O4/c28-23(24(10-12-29-13-11-24)18-6-2-1-3-7-18)26-19-14-25-27(15-19)16-20-17-30-21-8-4-5-9-22(21)31-20/h1-9,14-15,20H,10-13,16-17H2,(H,26,28)/t20-/m1/s1
InChIKeyQJOLHVGIIUNRLQ-HXUWFJFHSA-N
MW419.48 g/mol
LogP3.41
Rot. Bonds5

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

N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide (PubChem CID 99875944) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide
PubChem CID99875944
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC NameN-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide
SMILESO=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C24H25N3O4/c28-23(24(10-12-29-13-11-24)18-6-2-1-3-7-18)26-19-14-25-27(15-19)16-20-17-30-21-8-4-5-9-22(21)31-20/h1-9,14-15,20H,10-13,16-17H2,(H,26,28)/t20-/m1/s1
InChIKeyQJOLHVGIIUNRLQ-HXUWFJFHSA-N
XLogP3.41
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.41
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-cyclopropyl-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]acetamide
CID 90622725
(3R)-N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]oxolane-3-carboxamide
CID 99875998
4-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]butanamide
CID 90622542
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-5-phenylpentanamide
CID 90622730
1-benzhydryl-3-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]urea
CID 99876035
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 99883314
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea
CID 99876023
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 90622715
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 N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide?
The IUPAC name of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide (CID 99875944) is N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide.
What is the SMILES notation for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide?
The canonical SMILES for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide is O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide?
The InChIKey is QJOLHVGIIUNRLQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-23(24(10-12-29-13-11-24)18-6-2-1-3-7-18)26-19-14-25-27(15-19)16-20-17-30-21-8-4-5-9-22(21)31-20/h1-9,14-15,20H,10-13,16-17H2,(H,26,28)/t20-/m1/s1.
What are the key properties of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide?
N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-4-phenyloxane-4-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 3.41, 5 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]-4-phenyloxane-4-carboxamide is sourced from PubChem (CID 99875944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).