N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide

C18H17N3O4 — CID 97123074

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)n[nH]2)o1
InChIInChI=1S/C18H17N3O4/c1-11-6-7-15(24-11)13-8-14(21-20-13)18(22)19-9-12-10-23-16-4-2-3-5-17(16)25-12/h2-8,12H,9-10H2,1H3,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyXCPKTZIUUBVCCH-GFCCVEGCSA-N
MW339.35 g/mol
LogP2.55
Rot. Bonds4

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide (PubChem CID 97123074) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
PubChem CID97123074
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)n[nH]2)o1
InChIInChI=1S/C18H17N3O4/c1-11-6-7-15(24-11)13-8-14(21-20-13)18(22)19-9-12-10-23-16-4-2-3-5-17(16)25-12/h2-8,12H,9-10H2,1H3,(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyXCPKTZIUUBVCCH-GFCCVEGCSA-N
XLogP2.55
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 70739570
N-(cyclopropylmethyl)-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 166187750
5-(5-methylfuran-2-yl)-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
CID 112829139
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethyl-6-oxopyran-3-carboxamide
CID 3242769
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
5-(5-methylfuran-2-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide
CID 112828910
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 38230150
N-[(2R)-2-(ethylamino)propyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 120652895
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide (CID 97123074) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)n[nH]2)o1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
The InChIKey is XCPKTZIUUBVCCH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-11-6-7-15(24-11)13-8-14(21-20-13)18(22)19-9-12-10-23-16-4-2-3-5-17(16)25-12/h2-8,12H,9-10H2,1H3,(H,19,22)(H,20,21)/t12-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide has a molecular weight of 339.35 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 97123074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).