1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine

C44H45Cl2N12O3+ — CID 159935251

About 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine

1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine (PubChem CID 159935251) has the molecular formula C44H45Cl2N12O3+ and a molecular weight of 860.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine
• PubChem CID: 159935251
• Molecular Formula: C44H45Cl2N12O3+
• Molecular Weight: 860.83 g/mol
• Exact Mass: 859.31
• IUPAC Name: 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine
• SMILES: CC1=c2c(N3CC[C@H](NC(=O)c4ccn(-c5ccc(Cl)cc5)n4)C3)ncc[n+]2=CC1.Cc1ccn2ccnc(N3CC[C@H](N)C3)c12.O=C(O)c1ccn(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C22H21ClN6O.C12H16N4.C10H7ClN2O2/c1-15-6-10-27-13-9-24-21(20(15)27)28-11-7-17(14-28)25-22(30)19-8-12-29(26-19)18-4-2-16(23)3-5-18;1-9-2-5-15-7-4-14-12(11(9)15)16-6-3-10(13)8-16;11-7-1-3-8(4-2-7)13-6-5-9(12-13)10(14)15/h2-5,8-10,12-13,17H,6-7,11,14H2,1H3;2,4-5,7,10H,3,6,8,13H2,1H3;1-6H,(H,14,15)/p+1/t17-;10-;/m00./s1
• InChIKey: ALZXWOFQCYUYJP-TWBHEIAKSA-O
• XLogP: 5.21
• TPSA: 170.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.83
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

The IUPAC name of 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine (CID 159935251) is 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

The canonical SMILES for 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine is CC1=c2c(N3CC[C@H](NC(=O)c4ccn(-c5ccc(Cl)cc5)n4)C3)ncc[n+]2=CC1.Cc1ccn2ccnc(N3CC[C@H](N)C3)c12.O=C(O)c1ccn(-c2ccc(Cl)cc2)n1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

The InChIKey is ALZXWOFQCYUYJP-TWBHEIAKSA-O. The full InChI is InChI=1S/C22H21ClN6O.C12H16N4.C10H7ClN2O2/c1-15-6-10-27-13-9-24-21(20(15)27)28-11-7-17(14-28)25-22(30)19-8-12-29(26-19)18-4-2-16(23)3-5-18;1-9-2-5-15-7-4-14-12(11(9)15)16-6-3-10(13)8-16;11-7-1-3-8(4-2-7)13-6-5-9(12-13)10(14)15/h2-5,8-10,12-13,17H,6-7,11,14H2,1H3;2,4-5,7,10H,3,6,8,13H2,1H3;1-6H,(H,14,15)/p+1/t17-;10-;/m00./s1.

What are the key properties of 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine?

1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine has a molecular weight of 860.83 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[(3S)-1-(8-methyl-7H-pyrrolo[1,2-a]pyrazin-5-ium-1-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;1-(4-chlorophenyl)pyrazole-3-carboxylic acid;(3S)-1-(8-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-amine is sourced from PubChem (CID 159935251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).