cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

C23H31N3O3 — CID 99811336

About cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide

cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (PubChem CID 99811336) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
• PubChem CID: 99811336
• Molecular Formula: C23H31N3O3
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.24
• IUPAC Name: cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
• SMILES: CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H]2c2ccc3c(c2)OCCO3)n(C(C)(C)C)n1
• InChI: InChI=1S/C23H31N3O3/c1-22(2,3)19-13-20(26(25-19)23(4,5)6)24-21(27)16-12-15(16)14-7-8-17-18(11-14)29-10-9-28-17/h7-8,11,13,15-16H,9-10,12H2,1-6H3,(H,24,27)/t15-,16-/m1/s1
• InChIKey: RNOGKBQWERGQGV-HZPDHXFCSA-N
• XLogP: 4.45
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide (CID 99811336) is cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H]2c2ccc3c(c2)OCCO3)n(C(C)(C)C)n1.

What is the InChIKey of cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

The InChIKey is RNOGKBQWERGQGV-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-22(2,3)19-13-20(26(25-19)23(4,5)6)24-21(27)16-12-15(16)14-7-8-17-18(11-14)29-10-9-28-17/h7-8,11,13,15-16H,9-10,12H2,1-6H3,(H,24,27)/t15-,16-/m1/s1.

What are the key properties of cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide?

cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-N-(1,3-ditert-butylpyrazol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 99811336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).