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

C20H17N5O3S — CID 99875865

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

N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 99875865) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
• PubChem CID: 99875865
• Molecular Formula: C20H17N5O3S
• Molecular Weight: 407.46 g/mol
• Exact Mass: 407.11
• IUPAC Name: N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
• SMILES: O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1cc(-c2cccs2)[nH]n1
• InChI: InChI=1S/C20H17N5O3S/c26-20(16-8-15(23-24-16)19-6-3-7-29-19)22-13-9-21-25(10-13)11-14-12-27-17-4-1-2-5-18(17)28-14/h1-10,14H,11-12H2,(H,22,26)(H,23,24)/t14-/m1/s1
• InChIKey: UTCTXUUNJHHYTK-CQSZACIVSA-N
• XLogP: 3.43
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.46
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?

The IUPAC name of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 99875865) is N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is O=C(Nc1cnn(C[C@@H]2COc3ccccc3O2)c1)c1cc(-c2cccs2)[nH]n1.

What is the InChIKey of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?

The InChIKey is UTCTXUUNJHHYTK-CQSZACIVSA-N. The full InChI is InChI=1S/C20H17N5O3S/c26-20(16-8-15(23-24-16)19-6-3-7-29-19)22-13-9-21-25(10-13)11-14-12-27-17-4-1-2-5-18(17)28-14/h1-10,14H,11-12H2,(H,22,26)(H,23,24)/t14-/m1/s1.

What are the key properties of N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?

N-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 407.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 99875865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).