5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide

C22H27N5O2 — CID 118669468

About 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide

5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide (PubChem CID 118669468) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
• PubChem CID: 118669468
• Molecular Formula: C22H27N5O2
• Molecular Weight: 393.49 g/mol
• Exact Mass: 393.22
• IUPAC Name: 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](Cn2nc(C3CCc4ccccc4C3)c(C(N)=O)c2N)C1
• InChI: InChI=1S/C22H27N5O2/c1-2-18(28)26-10-9-14(12-26)13-27-21(23)19(22(24)29)20(25-27)17-8-7-15-5-3-4-6-16(15)11-17/h2-6,14,17H,1,7-13,23H2,(H2,24,29)/t14-,17?/m1/s1
• InChIKey: AATWIVBSNABZQG-XPCCGILXSA-N
• XLogP: 1.87
• TPSA: 107.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.49
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide (CID 118669468) is 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide is C=CC(=O)N1CC[C@@H](Cn2nc(C3CCc4ccccc4C3)c(C(N)=O)c2N)C1.

What is the InChIKey of 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide?

The InChIKey is AATWIVBSNABZQG-XPCCGILXSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-2-18(28)26-10-9-14(12-26)13-27-21(23)19(22(24)29)20(25-27)17-8-7-15-5-3-4-6-16(15)11-17/h2-6,14,17H,1,7-13,23H2,(H2,24,29)/t14-,17?/m1/s1.

What are the key properties of 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide?

5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 118669468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).