cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C20H23N3O3 — CID 95238057

About cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 95238057) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 95238057
• Molecular Formula: C20H23N3O3
• Molecular Weight: 353.42 g/mol
• Exact Mass: 353.17
• IUPAC Name: cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: Cn1cc([C@@H]2C[C@@H]2C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)cn1
• InChI: InChI=1S/C20H23N3O3/c1-23-11-14(10-21-23)15-9-16(15)20(24)22-19(12-2-3-12)13-4-5-17-18(8-13)26-7-6-25-17/h4-5,8,10-12,15-16,19H,2-3,6-7,9H2,1H3,(H,22,24)/t15-,16-,19+/m0/s1
• InChIKey: VIHCBHNJHNNFMR-TXPKVOOTSA-N
• XLogP: 2.56
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.42
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 95238057) is cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@@H]2C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)cn1.

What is the InChIKey of cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

The InChIKey is VIHCBHNJHNNFMR-TXPKVOOTSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-23-11-14(10-21-23)15-9-16(15)20(24)22-19(12-2-3-12)13-4-5-17-18(8-13)26-7-6-25-17/h4-5,8,10-12,15-16,19H,2-3,6-7,9H2,1H3,(H,22,24)/t15-,16-,19+/m0/s1.

What are the key properties of cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?

cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95238057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).