(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide

C24H25N6O2+ — CID 87677928

IUPAC(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1-n1cccn1
InChIInChI=1S/C24H24N6O2/c25-24(32)21-11-5-16-30(21,20-10-4-3-9-19(20)29-15-6-14-26-29)23(31)13-12-22-27-17-7-1-2-8-18(17)28-22/h1-4,6-10,14-15,21H,5,11-13,16H2,(H2-,25,27,28,32)/p+1/t21-,30?/m0/s1
InChIKeyJODMLLKEAVPBLT-UHWFRNQFSA-O
MW429.50 g/mol
LogP2.86
Rot. Bonds6

About (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide

(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide (PubChem CID 87677928) has the molecular formula C24H25N6O2+ and a molecular weight of 429.50 g/mol. Its IUPAC name is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
PubChem CID87677928
Molecular FormulaC24H25N6O2+
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide
SMILESNC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1-n1cccn1
InChIInChI=1S/C24H24N6O2/c25-24(32)21-11-5-16-30(21,20-10-4-3-9-19(20)29-15-6-14-26-29)23(31)13-12-22-27-17-7-1-2-8-18(17)28-22/h1-4,6-10,14-15,21H,5,11-13,16H2,(H2-,25,27,28,32)/p+1/t21-,30?/m0/s1
InChIKeyJODMLLKEAVPBLT-UHWFRNQFSA-O
XLogP2.86
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
The IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide (CID 87677928) is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide is NC(=O)[C@@H]1CCC[N+]1(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1-n1cccn1.
What is the InChIKey of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
The InChIKey is JODMLLKEAVPBLT-UHWFRNQFSA-O. The full InChI is InChI=1S/C24H24N6O2/c25-24(32)21-11-5-16-30(21,20-10-4-3-9-19(20)29-15-6-14-26-29)23(31)13-12-22-27-17-7-1-2-8-18(17)28-22/h1-4,6-10,14-15,21H,5,11-13,16H2,(H2-,25,27,28,32)/p+1/t21-,30?/m0/s1.
What are the key properties of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide?
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-1-(2-pyrazol-1-ylphenyl)pyrrolidin-1-ium-2-carboxamide is sourced from PubChem (CID 87677928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).