3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide

C23H27N3O4 — CID 4897981

IUPAC3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CC(C(=O)C23CC4CC(CC(C4)C2)C3)=NN1
InChIInChI=1S/C23H27N3O4/c27-21(23-10-13-5-14(11-23)7-15(6-13)12-23)17-9-18(26-25-17)22(28)24-16-1-2-19-20(8-16)30-4-3-29-19/h1-2,8,13-15,18,26H,3-7,9-12H2,(H,24,28)
InChIKeyCAKLNUMSUDVZCN-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.90
Rot. Bonds4

About 3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide

3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide (PubChem CID 4897981) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide
PubChem CID4897981
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CC(C(=O)C23CC4CC(CC(C4)C2)C3)=NN1
InChIInChI=1S/C23H27N3O4/c27-21(23-10-13-5-14(11-23)7-15(6-13)12-23)17-9-18(26-25-17)22(28)24-16-1-2-19-20(8-16)30-4-3-29-19/h1-2,8,13-15,18,26H,3-7,9-12H2,(H,24,28)
InChIKeyCAKLNUMSUDVZCN-UHFFFAOYSA-N
XLogP2.90
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpropanoyl)-4,5-dihydro-1H-pyrazole-5-carboxamide
CID 4894502
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-4-carboxamide
CID 24698635
trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 11881118
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514352
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,5-dimethyladamantane-1-carboxamide
CID 4146220
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 24708049
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide;hydrochloride
CID 119669203
2-(1-adamantyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]acetamide
CID 35808688
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(adamantane-1-carbonylamino)acetate
CID 25340145
5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide
CID 52978372

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide (CID 4897981) is 3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CC(C(=O)C23CC4CC(CC(C4)C2)C3)=NN1.
What is the InChIKey of 3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
The InChIKey is CAKLNUMSUDVZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-21(23-10-13-5-14(11-23)7-15(6-13)12-23)17-9-18(26-25-17)22(28)24-16-1-2-19-20(8-16)30-4-3-29-19/h1-2,8,13-15,18,26H,3-7,9-12H2,(H,24,28).
What are the key properties of 3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide?
3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4897981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).